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

• ChemBase ID: 225927
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(C1=Cc2c(OC1)cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C23H21NO5/c1-2-28-20(25)12-17(15-11-14-7-3-6-10-19(14)29-13-15)21-22(26)16-8-4-5-9-18(16)24-23(21)27/h3-11,17H,2,12-13H2,1H3,(H2,24,26,27)
• InChIKey: ABIWKHIOTVHBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281837
• PubChem CID: 71691931

CALCULATED PROPERTIES

• Acid pKa: 7.115859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6545973
• LogD (pH = 7.4): 2.2002745
• Log P: 2.6649783
• Molar Refractivity: 111.1345 cm^3
• Polarizability: 41.637867 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds