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

• ChemBase ID: 185765
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: c12c(c(n(c1C)c1ccc(cc1)C)C)c(=O)cccc2OCC
• Canonical SMILES: CCOc1cccc(=O)c2c1c(C)n(c2C)c1ccc(cc1)C
• InChI: InChI=1S/C20H21NO2/c1-5-23-18-8-6-7-17(22)19-14(3)21(15(4)20(18)19)16-11-9-13(2)10-12-16/h6-12H,5H2,1-4H3
• InChIKey: YGOAJCJLRGBPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241675
• PubChem CID: 794665

CALCULATED PROPERTIES

• Acid pKa: 16.09821
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4232
• LogD (pH = 7.4): 2.4232
• Log P: 2.4232
• Molar Refractivity: 107.6227 cm^3
• Polarizability: 36.124878 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds