4-chloro-8-methoxy-3-phenyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 82217
• Molecular Formular: C16H12ClNO2
• Molecular Mass: 285.72498
• Monoisotopic Mass: 285.05565631
• SMILES: [nH]1c(=O)c(c(c2c1c(ccc2)OC)Cl)c1ccccc1
• Canonical SMILES: COc1cccc2c1[nH]c(=O)c(c2Cl)c1ccccc1
• InChI: InChI=1S/C16H12ClNO2/c1-20-12-9-5-8-11-14(17)13(16(19)18-15(11)12)10-6-3-2-4-7-10/h2-9H,1H3,(H,18,19)
• InChIKey: NCPSPQCWPZLAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-methoxy-3-phenyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-chloro-8-methoxy-3-phenyl-1H-quinolin-2-one
• Synonyms: 4-chloro-8-methoxy-3-phenylquinolin-2(1H)-one

Database IDs

• MDL Number: MFCD01570300
• PubChem SID: 162069336
• PubChem CID: 2778242

CALCULATED PROPERTIES

• Acid pKa: 11.598256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2616217
• LogD (pH = 7.4): 3.2615957
• Log P: 3.261622
• Molar Refractivity: 80.9107 cm^3
• Polarizability: 30.15103 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true