2-(3,5-dimethylphenyl)-8-methoxy-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-one

• ChemBase ID: 193484
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: c12c(c(n(c1C)c1cc(cc(c1)C)C)C)c(=O)cccc2OC
• Canonical SMILES: COc1cccc(=O)c2c1c(C)n(c2C)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H21NO2/c1-12-9-13(2)11-16(10-12)21-14(3)19-17(22)7-6-8-18(23-5)20(19)15(21)4/h6-11H,1-5H3
• InChIKey: DHHVRYYFVNHNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenyl)-8-methoxy-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-one
• IUPAC Traditional name: 2-(3,5-dimethylphenyl)-8-methoxy-1,3-dimethylcyclohepta[c]pyrrol-4-one

Database IDs

• PubChem SID: 164249394
• PubChem CID: 803954

CALCULATED PROPERTIES

• Acid pKa: 16.101171
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5479
• LogD (pH = 7.4): 2.5479
• Log P: 2.5479
• Molar Refractivity: 107.9153 cm^3
• Polarizability: 36.046494 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