ethyl 4-{8-ethoxy-1,3-dimethyl-4-oxo-2H,4H-cyclohepta[c]pyrrol-2-yl}benzoate

• ChemBase ID: 201710
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12c(c(n(c1C)c1ccc(C(=O)OCC)cc1)C)c(=O)cccc2OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1c(C)c2c(c1C)c(=O)cccc2OCC
• InChI: InChI=1S/C22H23NO4/c1-5-26-19-9-7-8-18(24)20-14(3)23(15(4)21(19)20)17-12-10-16(11-13-17)22(25)27-6-2/h7-13H,5-6H2,1-4H3
• InChIKey: AEOPCSPQTFPYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{8-ethoxy-1,3-dimethyl-4-oxo-2H,4H-cyclohepta[c]pyrrol-2-yl}benzoate
• IUPAC Traditional name: ethyl 4-{4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl}benzoate

Database IDs

• PubChem SID: 164257620
• PubChem CID: 1285739

CALCULATED PROPERTIES

• Acid pKa: 16.09821
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4461
• LogD (pH = 7.4): 2.4461
• Log P: 2.4461
• Molar Refractivity: 119.3554 cm^3
• Polarizability: 40.59119 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds