2-hydroxy-4-{[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]amino}benzoic acid

• ChemBase ID: 195691
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: c1(c(cc(N/C=C/C(=O)c2ccc(cc2)OC)cc1)O)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C17H15NO5/c1-23-13-5-2-11(3-6-13)15(19)8-9-18-12-4-7-14(17(21)22)16(20)10-12/h2-10,18,20H,1H3,(H,21,22)/b9-8+
• InChIKey: FNYOIWJFEWARPD-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-{[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]amino}benzoic acid
• IUPAC Traditional name: 2-hydroxy-4-{[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]amino}benzoic acid

Database IDs

• PubChem SID: 164251601
• PubChem CID: 1799156

CALCULATED PROPERTIES

• Acid pKa: 3.3924057
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.88258785
• LogD (pH = 7.4): -0.42739573
• Log P: 2.977422
• Molar Refractivity: 86.777 cm^3
• Polarizability: 31.869675 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds