4-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzoic acid

• ChemBase ID: 218186
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc2c(c1OC)oc(=O)c(c2C)CC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H19NO7/c1-11-14-8-9-16(27-2)19(28-3)18(14)29-21(26)15(11)10-17(23)22-13-6-4-12(5-7-13)20(24)25/h4-9H,10H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: IAXWQVONYVAYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzoic acid
• IUPAC Traditional name: 4-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]benzoic acid

Database IDs

• PubChem SID: 164274096
• PubChem CID: 16408164

CALCULATED PROPERTIES

• Acid pKa: 4.159829
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0223979
• LogD (pH = 7.4): -0.6813328
• Log P: 2.379174
• Molar Refractivity: 104.914 cm^3
• Polarizability: 39.448513 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds