4-[3-ethoxy-1-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-oxopropyl]benzoic acid

• ChemBase ID: 226217
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(CC(=O)OCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H19NO6/c1-2-28-17(23)11-15(12-7-9-13(10-8-12)21(26)27)18-19(24)14-5-3-4-6-16(14)22-20(18)25/h3-10,15H,2,11H2,1H3,(H,26,27)(H2,22,24,25)
• InChIKey: AGSUZZNXLPSSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-ethoxy-1-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-oxopropyl]benzoic acid
• IUPAC Traditional name: 4-[3-ethoxy-1-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxopropyl]benzoic acid

Database IDs

• PubChem SID: 164282127
• PubChem CID: 71692181

CALCULATED PROPERTIES

• Acid pKa: 4.0659733
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.93308717
• LogD (pH = 7.4): -1.1894076
• Log P: 2.3891494
• Molar Refractivity: 103.8135 cm^3
• Polarizability: 38.691826 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds