5-acetyl-8-[(4-fluorophenyl)methoxy]-1,2-dihydroquinolin-2-one

• ChemBase ID: 112958
• Molecular Formular: C18H14FNO3
• Molecular Mass: 311.3070632
• Monoisotopic Mass: 311.09577153
• SMILES: c12c([nH]c(=O)cc1)c(OCc1ccc(F)cc1)ccc2C(=O)C
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(c2c1[nH]c(=O)cc2)C(=O)C
• InChI: InChI=1S/C18H14FNO3/c1-11(21)14-6-8-16(18-15(14)7-9-17(22)20-18)23-10-12-2-4-13(19)5-3-12/h2-9H,10H2,1H3,(H,20,22)
• InChIKey: KVXMJXKHMGIHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-8-[(4-fluorophenyl)methoxy]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 5-acetyl-8-[(4-fluorophenyl)methoxy]-1H-quinolin-2-one
• Synonyms: 5-acetyl-8-[(4-fluorophenyl)methoxy]-1,2-dihydroquinolin-2-one

Database IDs

• MDL Number: MFCD19381759
• PubChem SID: 162097666
• PubChem CID: 66545165

CALCULATED PROPERTIES

• Acid pKa: 12.249276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8642936
• LogD (pH = 7.4): 2.8642879
• Log P: 2.8642936
• Molar Refractivity: 86.9742 cm^3
• Polarizability: 31.666973 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C

Product Information

• Purity: >95%