2-{[(4E)-2-(3,4-dimethoxyphenyl)-6-methyl-4H-chromen-4-ylidene]amino}butanoic acid

• ChemBase ID: 231933
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c\1(=N/C(C(=O)O)CC)/cc(oc2c1cc(cc2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCC(C(=O)O)/N=c/1\cc(oc2c1cc(C)cc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H23NO5/c1-5-16(22(24)25)23-17-12-20(28-18-8-6-13(2)10-15(17)18)14-7-9-19(26-3)21(11-14)27-4/h6-12,16H,5H2,1-4H3,(H,24,25)/b23-17+
• InChIKey: MSOJOKQYWZTZTD-HAVVHWLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4E)-2-(3,4-dimethoxyphenyl)-6-methyl-4H-chromen-4-ylidene]amino}butanoic acid
• IUPAC Traditional name: 2-{[(4E)-2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino}butanoic acid
• Synonyms: 2-[2-(3,4-Dimethoxy-phenyl)-6-methyl-chromen-4-ylideneamino]-butyric acid

Database IDs

• MDL Number: MFCD04610260
• PubChem SID: 164287843
• PubChem CID: 3749969

CALCULATED PROPERTIES

• Acid pKa: 3.474893
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.909234
• LogD (pH = 7.4): 0.5752229
• Log P: 3.7709177
• Molar Refractivity: 106.9951 cm^3
• Polarizability: 40.612793 Å^3
• Polar Surface Area: 77.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.393

Product Information

• Purity: 95%