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

• ChemBase ID: 198542
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: n1(c(c2c(c1C)c(=O)cccc2OC)C)CC(=O)c1ccccc1
• Canonical SMILES: COc1cccc(=O)c2c1c(C)n(c2C)CC(=O)c1ccccc1
• InChI: InChI=1S/C20H19NO3/c1-13-19-16(22)10-7-11-18(24-3)20(19)14(2)21(13)12-17(23)15-8-5-4-6-9-15/h4-11H,12H2,1-3H3
• InChIKey: HGSATNLIHMOAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254452
• PubChem CID: 907758

CALCULATED PROPERTIES

• Acid pKa: 15.172416
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7384808
• LogD (pH = 7.4): 2.7384808
• Log P: 2.7384808
• Molar Refractivity: 97.6377 cm^3
• Polarizability: 35.54312 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds