2-(4-fluorophenyl)-7,8-dimethoxy-1,4-dihydroquinolin-4-one

• ChemBase ID: 63642
• Molecular Formular: C17H14FNO3
• Molecular Mass: 299.2963632
• Monoisotopic Mass: 299.09577153
• SMILES: [nH]1c2c(c(OC)ccc2c(=O)cc1c1ccc(F)cc1)OC
• Canonical SMILES: COc1c(OC)ccc2c1[nH]c(cc2=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H14FNO3/c1-21-15-8-7-12-14(20)9-13(19-16(12)17(15)22-2)10-3-5-11(18)6-4-10/h3-9H,1-2H3,(H,19,20)
• InChIKey: LTKNZGFVIZREDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-7,8-dimethoxy-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-7,8-dimethoxy-1H-quinolin-4-one
• Synonyms: 2-(4-Fluorophenyl)-7,8-dimethoxyquinolin-4(1H)-one

Database IDs

• CAS Number: 1254973-33-5
• MDL Number: MFCD19443954
• PubChem SID: 162029381
• PubChem CID: 49850774

CALCULATED PROPERTIES

• Acid pKa: 9.964425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0751798
• LogD (pH = 7.4): 3.0740705
• Log P: 3.075194
• Molar Refractivity: 83.8446 cm^3
• Polarizability: 30.445065 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%