4-(4-chloro-2,8-dimethylquinolin-3-yl)butan-2-one

• ChemBase ID: 311217
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: n1c2c(c(c(c1C)CCC(=O)C)Cl)cccc2C
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1Cl)cccc2C
• InChI: InChI=1S/C15H16ClNO/c1-9-5-4-6-13-14(16)12(8-7-10(2)18)11(3)17-15(9)13/h4-6H,7-8H2,1-3H3
• InChIKey: OHOJJBSFDXFRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-2,8-dimethylquinolin-3-yl)butan-2-one
• IUPAC Traditional name: 4-(4-chloro-2,8-dimethylquinolin-3-yl)butan-2-one
• Synonyms: 4-(4-chloro-2,8-dimethylquinolin-3-yl)butan-2-one

Database IDs

• CAS Number: 309721-18-4
• MDL Number: MFCD01565609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.779736
• LogD (pH = 7.4): 3.7915268
• Log P: 3.7916791
• Molar Refractivity: 73.8765 cm^3
• Polarizability: 29.791204 Å^3
• Polar Surface Area: 29.96 Å^2