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

• ChemBase ID: 194513
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C14H15NO4/c1-3-19-12(16)8-10-13(17)9-6-4-5-7-11(9)15(2)14(10)18/h4-7,17H,3,8H2,1-2H3
• InChIKey: ZHXOJBOPFLKMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250423
• PubChem CID: 54682436

CALCULATED PROPERTIES

• Acid pKa: 7.0641427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71856815
• LogD (pH = 7.4): 0.23098439
• Log P: 0.73024094
• Molar Refractivity: 70.4286 cm^3
• Polarizability: 26.760023 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds