1.0 2019-08-26 17:01:30 UTC 2019-11-26 03:24:12 UTC FDB093523 5,5'-diferulic acid C46H80O2 665.144 664.615831816 (2E)-3-{2',6-dihydroxy-3',5-dimethoxy-5'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-yl}prop-2-enoic acid (2E)-3-{2',6-dihydroxy-3',5-dimethoxy-5'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-yl}prop-2-enoic acid [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]4(C)CC[C@]23[H])C1 InChI=1S/C46H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,35-43H,8-11,14,17-34H2,1-7H3/b13-12-,16-15-/t36-,37-,38+,39+,40+,41-,42+,43+,45+,46-/m1/s1 IIQFKRBREITLMD-SXANICSDSA-N belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and derivatives Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Aromatic homomonocyclic compounds Acryloyl compounds Alkyl aryl ethers Anisoles Carboxylic acids Cinnamic acids Coumaric acids and derivatives Enones Hydrocarbon derivatives Hydroxycinnamic acids Ketones Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Styrenes Acryloyl-group Alkyl aryl ether Alpha,beta-unsaturated ketone Anisole Aromatic homomonocyclic compound Biphenyl Carbonyl group Carboxylic acid Carboxylic acid derivative Cinnamic acid Cinnamic acid or derivatives Coumaric acid or derivatives Enone Ether Hydrocarbon derivative Hydroxycinnamic acid Hydroxycinnamic acid or derivatives Ketone Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenol ether Phenoxy compound Styrene logp 3.08 ALOGPS logs -4.78 ALOGPS solubility 6.37e-03 g/l ALOGPS logp 3.35 ChemAxon pka_strongest_acidic 3.61 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (2E)-3-{2',6-dihydroxy-3',5-dimethoxy-5'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-yl}prop-2-enoic acid ChemAxon average_mass 665.144 ChemAxon mono_mass 664.615831816 ChemAxon smiles [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]4(C)CC[C@]23[H])C1 ChemAxon formula C46H80O2 ChemAxon inchi InChI=1S/C46H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,35-43H,8-11,14,17-34H2,1-7H3/b13-12-,16-15-/t36-,37-,38+,39+,40+,41-,42+,43+,45+,46-/m1/s1 ChemAxon inchikey IIQFKRBREITLMD-SXANICSDSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 105.64 ChemAxon polarizability 40.59 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609256 Specdb::MsMs 3609257 Specdb::MsMs 3609258 Specdb::MsMs 3609259 Specdb::MsMs 3609260 Specdb::MsMs 3609261 Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949