3-acetyl-6-chloro-4-(4-methoxyphenyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 117025
• Molecular Formular: C18H14ClNO3
• Molecular Mass: 327.76166
• Monoisotopic Mass: 327.06622099
• SMILES: c1(c(c2c([nH]c1=O)ccc(c2)Cl)c1ccc(cc1)OC)C(=O)C
• Canonical SMILES: COc1ccc(cc1)c1c(C(=O)C)c(=O)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C18H14ClNO3/c1-10(21)16-17(11-3-6-13(23-2)7-4-11)14-9-12(19)5-8-15(14)20-18(16)22/h3-9H,1-2H3,(H,20,22)
• InChIKey: APNGTHGDDCHQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-chloro-4-(4-methoxyphenyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-acetyl-6-chloro-4-(4-methoxyphenyl)-1H-quinolin-2-one
• Synonyms: 3-acetyl-6-chloro-4-(4-methoxyphenyl)quinolin-2(1H)-one

Database IDs

• MDL Number: MFCD21091973
• PubChem SID: 162102631
• PubChem CID: 52903766

CALCULATED PROPERTIES

• Acid pKa: 12.6745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3935828
• LogD (pH = 7.4): 3.3935807
• Log P: 3.393583
• Molar Refractivity: 99.7253 cm^3
• Polarizability: 33.875443 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.231

Product Information

• Purity: 95%