2-(2H-1,3-benzodioxol-5-yl)-8-ethoxy-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-one

• ChemBase ID: 198472
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c12c(c(n(c1C)c1cc3c(OCO3)cc1)C)c(=O)cccc2OCC
• Canonical SMILES: CCOc1cccc(=O)c2c1c(C)n(c2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19NO4/c1-4-23-17-7-5-6-15(22)19-12(2)21(13(3)20(17)19)14-8-9-16-18(10-14)25-11-24-16/h5-10H,4,11H2,1-3H3
• InChIKey: NQOWPVADNJDSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-8-ethoxy-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4-one

Database IDs

• PubChem SID: 164254382
• PubChem CID: 907728

CALCULATED PROPERTIES

• Acid pKa: 16.098146
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6403
• LogD (pH = 7.4): 1.6403
• Log P: 1.6403
• Molar Refractivity: 108.3484 cm^3
• Polarizability: 36.789177 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds