ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 226407
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(CC(=O)OCC)c1ccc(cc1)O
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc(cc1)O
• InChI: InChI=1S/C20H19NO5/c1-2-26-17(23)11-15(12-7-9-13(22)10-8-12)18-19(24)14-5-3-4-6-16(14)21-20(18)25/h3-10,15,22H,2,11H2,1H3,(H2,21,24,25)
• InChIKey: FWYMWBCWMQELLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(4-hydroxyphenyl)propanoate

Database IDs

• PubChem SID: 164282317
• PubChem CID: 71692348

CALCULATED PROPERTIES

• Acid pKa: 7.0773716
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4166734
• LogD (pH = 7.4): 1.9353869
• Log P: 2.4280012
• Molar Refractivity: 98.5382 cm^3
• Polarizability: 36.944603 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds