6-(2-chlorophenoxy)-2,3-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 242121
• Molecular Formular: C17H14ClNO2
• Molecular Mass: 299.75156
• Monoisotopic Mass: 299.07130637
• SMILES: c1(c(=O)c2c([nH]c1C)ccc(c2)Oc1c(Cl)cccc1)C
• Canonical SMILES: Clc1ccccc1Oc1ccc2c(c1)c(=O)c(c([nH]2)C)C
• InChI: InChI=1S/C17H14ClNO2/c1-10-11(2)19-15-8-7-12(9-13(15)17(10)20)21-16-6-4-3-5-14(16)18/h3-9H,1-2H3,(H,19,20)
• InChIKey: KONMQGLHIQAIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenoxy)-2,3-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-(2-chlorophenoxy)-2,3-dimethyl-1H-quinolin-4-one
• Synonyms: 6-(2-chlorophenoxy)-2,3-dimethyl-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD22565983
• PubChem SID: 164298031
• PubChem CID: 60995954

CALCULATED PROPERTIES

• Acid pKa: 11.909416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6518626
• LogD (pH = 7.4): 4.651872
• Log P: 4.651885
• Molar Refractivity: 86.2405 cm^3
• Polarizability: 31.962019 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.811

Product Information

• Purity: 95%