4-(6-ethoxy-4-hydroxy-2-methylquinolin-3-yl)butan-2-one

• ChemBase ID: 188912
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c12c(c(c(nc1ccc(c2)OCC)C)CCC(=O)C)O
• Canonical SMILES: CCOc1ccc2c(c1)c(O)c(c(n2)C)CCC(=O)C
• InChI: InChI=1S/C16H19NO3/c1-4-20-12-6-8-15-14(9-12)16(19)13(11(3)17-15)7-5-10(2)18/h6,8-9H,4-5,7H2,1-3H3,(H,17,19)
• InChIKey: LNWDCWXEMFGSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-ethoxy-4-hydroxy-2-methylquinolin-3-yl)butan-2-one
• IUPAC Traditional name: 4-(6-ethoxy-4-hydroxy-2-methylquinolin-3-yl)butan-2-one

Database IDs

• PubChem SID: 164244822
• PubChem CID: 868074

CALCULATED PROPERTIES

• Acid pKa: 10.3457575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5680673
• LogD (pH = 7.4): 2.5692787
• Log P: 2.5697844
• Molar Refractivity: 77.2232 cm^3
• Polarizability: 31.106283 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds