Record Information
Version1.0
Creation date2010-04-08 22:15:18 UTC
Update date2015-07-21 06:48:38 UTC
Primary IDFDB020847
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFalimint
DescriptionFalimint belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring. Based on a literature review very few articles have been published on Falimint.
CAS Number553-20-8
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP1.98ALOGPS
logP1.87ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.22ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area84.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.98 m³·mol⁻¹ChemAxon
Polarizability23.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14N2O4
IUPAC nameN-(5-nitro-2-propoxyphenyl)acetamide
InChI IdentifierInChI=1S/C11H14N2O4/c1-3-6-17-11-5-4-9(13(15)16)7-10(11)12-8(2)14/h4-5,7H,3,6H2,1-2H3,(H,12,14)
InChI KeyOPTZOXDYEFIPJZ-UHFFFAOYSA-N
Isomeric SMILESCCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O
Average Molecular Weight238.2399
Monoisotopic Molecular Weight238.095356946
Classification
Description Belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrophenyl ethers
Alternative Parents
Substituents
  • Nitrophenyl ether
  • Acetanilide
  • N-acetylarylamine
  • Anilide
  • Phenoxy compound
  • Nitroaromatic compound
  • Phenol ether
  • N-arylamide
  • Alkyl aryl ether
  • Acetamide
  • Carboxamide group
  • C-nitro compound
  • Organic nitro compound
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Ether
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organopnictogen compound
  • Organic zwitterion
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFalimint, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udm-3910000000-b63045b22140b8a696a4Spectrum
Predicted GC-MSFalimint, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFalimint, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2490000000-c4ef5d647180695cb2442017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-6950000000-fc7987587da0f8712e592017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-99ec35572431b690bc5f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ks-0590000000-03159303c97ebbd040e42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1930000000-5a33578d96da249549fe2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufu-3900000000-17591a4de243e0f834162017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-22d463a9366716cc52612021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-0930000000-39c3a7bbb2187268c6f92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9400000000-0bf636b4a7b7fe736fce2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-da4ac29e1b2c664f92512021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k92-0910000000-69ab3e6003c5066ccd0f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-1900000000-2b6b9e9e53c19082ce322021-09-24View Spectrum
NMRNot Available
ChemSpider ID61663
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID68377
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40988
CRC / DFC (Dictionary of Food Compounds) IDFFK84-J:NDF35-S
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
Processing...
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