ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate

• ChemBase ID: 225938
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1cc2c(OCO2)cc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO6/c1-2-26-18(23)10-14(12-7-8-16-17(9-12)28-11-27-16)19-20(24)13-5-3-4-6-15(13)22-21(19)25/h3-9,14H,2,10-11H2,1H3,(H2,22,24,25)
• InChIKey: AYBXOVPBDCIPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate

Database IDs

• PubChem SID: 164281848
• PubChem CID: 71691937

CALCULATED PROPERTIES

• Acid pKa: 6.897789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3377852
• LogD (pH = 7.4): 1.7358261
• Log P: 2.3548
• Molar Refractivity: 102.3242 cm^3
• Polarizability: 38.82801 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds