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

• ChemBase ID: 193098
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c12c(c(n(c1C)c1ccc(cc1)OC)C)c(=O)cccc2OC
• Canonical SMILES: COc1ccc(cc1)n1c(C)c2c(c1C)c(=O)cccc2OC
• InChI: InChI=1S/C19H19NO3/c1-12-18-16(21)6-5-7-17(23-4)19(18)13(2)20(12)14-8-10-15(22-3)11-9-14/h5-11H,1-4H3
• InChIKey: GZXJKANMBOUTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249008
• PubChem CID: 906417

CALCULATED PROPERTIES

• Acid pKa: 16.101183
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3608
• LogD (pH = 7.4): 1.3608
• Log P: 1.3608
• Molar Refractivity: 104.2961 cm^3
• Polarizability: 35.00912 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds