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

• ChemBase ID: 185827
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: c12c(c(n(c1C)Cc1ccccc1)C)c(=O)cccc2OCC
• Canonical SMILES: CCOc1cccc(=O)c2c1c(C)n(c2C)Cc1ccccc1
• InChI: InChI=1S/C20H21NO2/c1-4-23-18-12-8-11-17(22)19-14(2)21(15(3)20(18)19)13-16-9-6-5-7-10-16/h5-12H,4,13H2,1-3H3
• InChIKey: ZAKGUTRIBHLYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241737
• PubChem CID: 3145884

CALCULATED PROPERTIES

• Acid pKa: 16.134304
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5875394
• LogD (pH = 7.4): 3.5875394
• Log P: 3.5875394
• Molar Refractivity: 97.0972 cm^3
• Polarizability: 35.427967 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds