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

• ChemBase ID: 117029
• Molecular Formular: C17H10ClF2NO2
• Molecular Mass: 333.7166064
• Monoisotopic Mass: 333.03681269
• SMILES: c1(c(c(=O)[nH]c2c1cc(cc2)Cl)C(=O)C)c1cc(c(cc1)F)F
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccc(c(c1)F)F)c(c(=O)[nH]2)C(=O)C
• InChI: InChI=1S/C17H10ClF2NO2/c1-8(22)15-16(9-2-4-12(19)13(20)6-9)11-7-10(18)3-5-14(11)21-17(15)23/h2-7H,1H3,(H,21,23)
• InChIKey: OQCWPSJCYBJZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091977
• PubChem SID: 162102632
• PubChem CID: 52903770

CALCULATED PROPERTIES

• Acid pKa: 12.673063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.836658
• LogD (pH = 7.4): 3.8366559
• Log P: 3.836658
• Molar Refractivity: 93.6949 cm^3
• Polarizability: 30.786316 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.616

Product Information

• Purity: 95%