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

• ChemBase ID: 226357
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1cc(c(cc1)O)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc(c(c1)O)O
• InChI: InChI=1S/C20H19NO6/c1-2-27-17(24)10-13(11-7-8-15(22)16(23)9-11)18-19(25)12-5-3-4-6-14(12)21-20(18)26/h3-9,13,22-23H,2,10H2,1H3,(H2,21,25,26)
• InChIKey: ZBFKTWCGSXCFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282267
• PubChem CID: 71692299

CALCULATED PROPERTIES

• Acid pKa: 6.938565
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.1089168
• LogD (pH = 7.4): 1.531655
• Log P: 2.124436
• Molar Refractivity: 100.5191 cm^3
• Polarizability: 37.57601 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds