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

• ChemBase ID: 226204
• Molecular Formular: C18H17NO5
• Molecular Mass: 327.33128
• Monoisotopic Mass: 327.11067265
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1occc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccco1
• InChI: InChI=1S/C18H17NO5/c1-2-23-15(20)10-12(14-8-5-9-24-14)16-17(21)11-6-3-4-7-13(11)19-18(16)22/h3-9,12H,2,10H2,1H3,(H2,19,21,22)
• InChIKey: KUONRVHVSVIJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282114
• PubChem CID: 71692170

CALCULATED PROPERTIES

• Acid pKa: 6.8040504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6928439
• LogD (pH = 7.4): 1.0222986
• Log P: 1.7138594
• Molar Refractivity: 89.0252 cm^3
• Polarizability: 33.228706 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds