4-{8-methoxy-1,3-dimethyl-4-oxo-2H,4H-cyclohepta[c]pyrrol-2-yl}benzoic acid

• ChemBase ID: 201791
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c12c(c(n(c1C)c1ccc(C(=O)O)cc1)C)c(=O)cccc2OC
• Canonical SMILES: COc1cccc(=O)c2c1c(C)n(c2C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H17NO4/c1-11-17-15(21)5-4-6-16(24-3)18(17)12(2)20(11)14-9-7-13(8-10-14)19(22)23/h4-10H,1-3H3,(H,22,23)
• InChIKey: DOYOMWGGFUTYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-methoxy-1,3-dimethyl-4-oxo-2H,4H-cyclohepta[c]pyrrol-2-yl}benzoic acid
• IUPAC Traditional name: 4-{4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl}benzoic acid

Database IDs

• PubChem SID: 164257701
• PubChem CID: 908963

CALCULATED PROPERTIES

• Acid pKa: 4.6742816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2438251
• LogD (pH = 7.4): -1.5514808
• Log P: 1.1294
• Molar Refractivity: 105.0891 cm^3
• Polarizability: 34.810997 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds