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

• ChemBase ID: 201769
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c12c(c(n(c1C)c1ccc(C(=O)O)cc1)C)c(=O)cccc2OCC
• Canonical SMILES: CCOc1cccc(=O)c2c1c(C)n(c2C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H19NO4/c1-4-25-17-7-5-6-16(22)18-12(2)21(13(3)19(17)18)15-10-8-14(9-11-15)20(23)24/h5-11H,4H2,1-3H3,(H,23,24)
• InChIKey: CRUYZMAOBHSDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257679
• PubChem CID: 908952

CALCULATED PROPERTIES

• Acid pKa: 4.6742396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58628863
• LogD (pH = 7.4): -1.2090185
• Log P: 1.4719
• Molar Refractivity: 109.8377 cm^3
• Polarizability: 36.65203 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds