3-{[(2-chlorophenyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 30193
• Molecular Formular: C17H15ClN2O2
• Molecular Mass: 314.7662
• Monoisotopic Mass: 314.08220541
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CNc1c(Cl)cccc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CNc1ccccc1Cl
• InChI: InChI=1S/C17H15ClN2O2/c1-22-13-7-6-11-8-12(17(21)20-16(11)9-13)10-19-15-5-3-2-4-14(15)18/h2-9,19H,10H2,1H3,(H,20,21)
• InChIKey: DQQDNUIGJMRKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-chlorophenyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2-chlorophenyl)amino]methyl}-7-methoxy-1H-quinolin-2-one
• Synonyms: 3-[(2-Chloro-phenylamino)-methyl]-7-methoxy-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02591997
• PubChem SID: 160993500
• PubChem CID: 864649

CALCULATED PROPERTIES

• Acid pKa: 13.196388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1215892
• LogD (pH = 7.4): 3.122879
• Log P: 3.1228962
• Molar Refractivity: 90.6695 cm^3
• Polarizability: 33.11211 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false