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

• ChemBase ID: 200839
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c(c(n(c1C)c1ccc(C(=O)OCC)cc1)C)c(=O)cccc2OC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1c(C)c2c(c1C)c(=O)cccc2OC
• InChI: InChI=1S/C21H21NO4/c1-5-26-21(24)15-9-11-16(12-10-15)22-13(2)19-17(23)7-6-8-18(25-4)20(19)14(22)3/h6-12H,5H2,1-4H3
• InChIKey: FBEIFQSHFXTRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256749
• PubChem CID: 1805729

CALCULATED PROPERTIES

• Acid pKa: 16.101183
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1036
• LogD (pH = 7.4): 2.1036
• Log P: 2.1036
• Molar Refractivity: 114.6068 cm^3
• Polarizability: 38.748615 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds