8-methoxy-1,3-dimethyl-2-(4-methylphenyl)-2H,4H-cyclohepta[c]pyrrol-4-one

• ChemBase ID: 193462
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: c12c(c(n(c1C)c1ccc(cc1)C)C)c(=O)cccc2OC
• Canonical SMILES: COc1cccc(=O)c2c1c(C)n(c2C)c1ccc(cc1)C
• InChI: InChI=1S/C19H19NO2/c1-12-8-10-15(11-9-12)20-13(2)18-16(21)6-5-7-17(22-4)19(18)14(20)3/h5-11H,1-4H3
• InChIKey: RVBNYTVOSZMBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-1,3-dimethyl-2-(4-methylphenyl)-2H,4H-cyclohepta[c]pyrrol-4-one
• IUPAC Traditional name: 8-methoxy-1,3-dimethyl-2-(4-methylphenyl)cyclohepta[c]pyrrol-4-one

Database IDs

• PubChem SID: 164249372
• PubChem CID: 906559

CALCULATED PROPERTIES

• Acid pKa: 16.101183
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0807
• LogD (pH = 7.4): 2.0807
• Log P: 2.0807
• Molar Refractivity: 102.8741 cm^3
• Polarizability: 34.278908 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds