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

• ChemBase ID: 225923
• Molecular Formular: C24H22N2O5
• Molecular Mass: 418.44188
• Monoisotopic Mass: 418.15287181
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1c(=O)n(c2c(c1)cccc2)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1cc2ccccc2n(c1=O)C)c1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C24H22N2O5/c1-3-31-20(27)13-16(17-12-14-8-4-7-11-19(14)26(2)24(17)30)21-22(28)15-9-5-6-10-18(15)25-23(21)29/h4-12,16H,3,13H2,1-2H3,(H2,25,28,29)
• InChIKey: XFRIUQMLILGCBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281833
• PubChem CID: 71691929

CALCULATED PROPERTIES

• Acid pKa: 7.118609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0913432
• LogD (pH = 7.4): 1.63874
• Log P: 2.1016583
• Molar Refractivity: 118.2103 cm^3
• Polarizability: 44.00422 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds