ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-5-methylhexanoate

• ChemBase ID: 225958
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(CC(=O)OCC)CC(C)C
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)CC(C)C
• InChI: InChI=1S/C18H23NO4/c1-4-23-15(20)10-12(9-11(2)3)16-17(21)13-7-5-6-8-14(13)19-18(16)22/h5-8,11-12H,4,9-10H2,1-3H3,(H2,19,21,22)
• InChIKey: LVNPLKGFERSDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281868
• PubChem CID: 71691956

CALCULATED PROPERTIES

• Acid pKa: 7.387125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7683303
• LogD (pH = 7.4): 2.4670646
• Log P: 2.773919
• Molar Refractivity: 90.2129 cm^3
• Polarizability: 34.10708 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds