ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate

• ChemBase ID: 225853
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1cc2c(OCCO2)cc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21NO6/c1-2-27-19(24)12-15(13-7-8-17-18(11-13)29-10-9-28-17)20-21(25)14-5-3-4-6-16(14)23-22(20)26/h3-8,11,15H,2,9-10,12H2,1H3,(H2,23,25,26)
• InChIKey: UMPGTJNBGUPLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate

Database IDs

• PubChem SID: 164281763
• PubChem CID: 71691868

CALCULATED PROPERTIES

• Acid pKa: 6.959344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2298949
• LogD (pH = 7.4): 1.6714662
• Log P: 2.244699
• Molar Refractivity: 107.5147 cm^3
• Polarizability: 40.66538 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