5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1,2-dihydroquinolin-2-one

• ChemBase ID: 97655
• Molecular Formular: C19H14F3NO3
• Molecular Mass: 361.3145696
• Monoisotopic Mass: 361.09257797
• SMILES: [nH]1c2c(ccc(c2ccc1=O)C(=O)C)OCc1c(cccc1)C(F)(F)F
• Canonical SMILES: CC(=O)c1ccc(c2c1ccc(=O)[nH]2)OCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H14F3NO3/c1-11(24)13-6-8-16(18-14(13)7-9-17(25)23-18)26-10-12-4-2-3-5-15(12)19(20,21)22/h2-9H,10H2,1H3,(H,23,25)
• InChIKey: HBOJVVNPSBQYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1H-quinolin-2-one
• Synonyms: 5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1,2-dihydroquinolin-2-one; 5-Acetyl-1,2-dihydro-2-oxo-8-{[2-(trifluoromethyl)benzyl]oxy}quinoline; 2-{[(5-Acetyl-1,2-dihydro-2-oxoquinolin-8-yl)oxy]methyl}benzotrifluoride; 5-Acetyl-8-{[2-(trifluoromethyl)benzyl]oxy}quinolin-2(1H)-one

Database IDs

• MDL Number: MFCD19381760
• PubChem SID: 162084240
• PubChem CID: 66545166

CALCULATED PROPERTIES

• Acid pKa: 12.249254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.59944
• LogD (pH = 7.4): 3.5994344
• Log P: 3.59944
• Molar Refractivity: 92.7315 cm^3
• Polarizability: 33.075783 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: >95%