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

• ChemBase ID: 193431
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: c12c(c(n(c1C)c1ccc(cc1)OCC)C)c(=O)cccc2OC
• Canonical SMILES: CCOc1ccc(cc1)n1c(C)c2c(c1C)c(=O)cccc2OC
• InChI: InChI=1S/C20H21NO3/c1-5-24-16-11-9-15(10-12-16)21-13(2)19-17(22)7-6-8-18(23-4)20(19)14(21)3/h6-12H,5H2,1-4H3
• InChIKey: FMKPASLBKPXDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249341
• PubChem CID: 906553

CALCULATED PROPERTIES

• Acid pKa: 16.101183
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7033
• LogD (pH = 7.4): 1.7033
• Log P: 1.7033
• Molar Refractivity: 109.0447 cm^3
• Polarizability: 36.853428 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds