Record Information
Version1.0
Creation date2010-04-08 22:10:55 UTC
Update date2015-07-20 23:02:40 UTC
Primary IDFDB013814
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI
Description2-[(2E)-5-(Furan-2-yl)-4-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-[(furan-2-yl)methylidene]-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]propanoic acid, also known as 4-hydroxy-N-(2-diethylaminoethyl)benzamide or 2-[(2e)-5-(furan-2-yl)-4-[(1e)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-[(furan-2-yl)methylidene]-3-oxo-2,3-dihydro-1h-pyrrol-1-yl]propanoic acid, belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 2-[(2E)-5-(Furan-2-yl)-4-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-[(furan-2-yl)methylidene]-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]propanoic acid is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number198414-08-3
Structure
Thumb
Synonyms
SynonymSource
2-[(2E)-5-(Furan-2-yl)-4-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-[(furan-2-yl)methylidene]-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]propanoateGenerator
4-Hydroxy-N-(2-diethylaminoethyl)benzamideHMDB
N-(2-(Diethylamino)ethyl)-4-hydroxybenzamide hydrochlorideHMDB
p-Hydroxy-N-(2-diethylaminoethyl)benzamide hydrochlorideHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP3.29ALOGPS
logP2.36ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.63ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area114.1 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity111.95 m³·mol⁻¹ChemAxon
Polarizability41.33 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC23H17NO7
IUPAC name2-[(2E)-5-(furan-2-yl)-4-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]propanoic acid
InChI IdentifierInChI=1S/C23H17NO7/c1-14(23(27)28)24-18(12-17-6-3-9-30-17)22(26)20(21(24)19-7-4-10-31-19)15(13-25)11-16-5-2-8-29-16/h2-14H,1H3,(H,27,28)/b15-11-,18-12+
InChI KeyWKLHCENPFNYZSQ-DARJFKRNSA-N
Isomeric SMILESCC(N1\C(=C\C2=CC=CO2)C(=O)C(\C(C=O)=C/C2=CC=CO2)=C1C1=CC=CO1)C(O)=O
Average Molecular Weight419.3836
Monoisotopic Molecular Weight419.100501903
Classification
Description belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlanine and derivatives
Alternative Parents
Substituents
  • Alanine or derivatives
  • Alpha-amino acid
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Furan
  • Pyrroline
  • Vinylogous amide
  • Heteroaromatic compound
  • Amino acid
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Cyclic ketone
  • Oxacycle
  • Carboxylic acid
  • Enamine
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Aldehyde
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01vo-4149100000-bb0d8893300f4a312258JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9327500000-d6df714ac43a931a4889JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009800000-1f54973bdf1ea604d5d7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2129100000-cd1cf8d7efbc24e98b6bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2129000000-da317b6ccee2673e4f98JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0002900000-619a806b7833bca918bcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0v4j-2194200000-c5d437d80acf86fdf486JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00rf-9343000000-dfbe802e6925d43977e5JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID59441520
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35174
CRC / DFC (Dictionary of Food Compounds) IDJHO83-I:JHO83-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference