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

• ChemBase ID: 193121
• Molecular Formular: C19H18BrNO2
• Molecular Mass: 372.25572
• Monoisotopic Mass: 371.05209082
• SMILES: c12c(c(n(c1C)c1ccc(cc1)Br)C)c(=O)cccc2OCC
• Canonical SMILES: CCOc1cccc(=O)c2c1c(C)n(c2C)c1ccc(cc1)Br
• InChI: InChI=1S/C19H18BrNO2/c1-4-23-17-7-5-6-16(22)18-12(2)21(13(3)19(17)18)15-10-8-14(20)9-11-15/h5-11H,4H2,1-3H3
• InChIKey: ORFWOGDOLYDXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249031
• PubChem CID: 1426740

CALCULATED PROPERTIES

• Acid pKa: 16.09821
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7478
• LogD (pH = 7.4): 2.7478
• Log P: 2.7478
• Molar Refractivity: 110.2043 cm^3
• Polarizability: 37.005806 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