4-methoxy-3-[4-(2-oxo-2H-chromen-3-yl)benzamido]benzoic acid

• ChemBase ID: 222927
• Molecular Formular: C24H17NO6
• Molecular Mass: 415.39488
• Monoisotopic Mass: 415.10558727
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(C(=O)Nc2cc(C(=O)O)ccc2OC)cc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccc(cc1)c1cc2ccccc2oc1=O)C(=O)O
• InChI: InChI=1S/C24H17NO6/c1-30-21-11-10-17(23(27)28)13-19(21)25-22(26)15-8-6-14(7-9-15)18-12-16-4-2-3-5-20(16)31-24(18)29/h2-13H,1H3,(H,25,26)(H,27,28)
• InChIKey: XGKIDMCZEXOSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[4-(2-oxo-2H-chromen-3-yl)benzamido]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[4-(2-oxochromen-3-yl)benzamido]benzoic acid

Database IDs

• PubChem SID: 164278837
• PubChem CID: 28675444

CALCULATED PROPERTIES

• Acid pKa: 4.221056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.744466
• LogD (pH = 7.4): 1.024244
• Log P: 4.043244
• Molar Refractivity: 115.2536 cm^3
• Polarizability: 42.82177 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds