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

• ChemBase ID: 225999
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1cc(c(cc1)OC)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C21H21NO6/c1-3-28-18(24)11-14(12-8-9-17(27-2)16(23)10-12)19-20(25)13-6-4-5-7-15(13)22-21(19)26/h4-10,14,23H,3,11H2,1-2H3,(H2,22,25,26)
• InChIKey: YQNRDIRGQNFUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281909
• PubChem CID: 71691990

CALCULATED PROPERTIES

• Acid pKa: 6.9841404
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2563338
• LogD (pH = 7.4): 1.7140177
• Log P: 2.27033
• Molar Refractivity: 105.0014 cm^3
• Polarizability: 39.4804 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds