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

• ChemBase ID: 198649
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: n1(c(c2c(c1C)c(=O)cccc2OCC)C)CC(=O)c1ccccc1
• Canonical SMILES: CCOc1cccc(=O)c2c1c(C)n(c2C)CC(=O)c1ccccc1
• InChI: InChI=1S/C21H21NO3/c1-4-25-19-12-8-11-17(23)20-14(2)22(15(3)21(19)20)13-18(24)16-9-6-5-7-10-16/h5-12H,4,13H2,1-3H3
• InChIKey: MSAHQVZXNVTTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254559
• PubChem CID: 907804

CALCULATED PROPERTIES

• Acid pKa: 15.171491
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0952888
• LogD (pH = 7.4): 3.0952888
• Log P: 3.0952888
• Molar Refractivity: 102.3863 cm^3
• Polarizability: 37.386013 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds