N-(4-bromo-2-fluorophenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 198067
• Molecular Formular: C23H15BrFNO4
• Molecular Mass: 468.2719032
• Monoisotopic Mass: 467.01684819
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1c(cc(cc1)Br)F)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1F)Br)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H15BrFNO4/c24-15-6-9-20(19(25)10-15)26-22(27)13-29-16-7-8-17-18(14-4-2-1-3-5-14)12-23(28)30-21(17)11-16/h1-12H,13H2,(H,26,27)
• InChIKey: USKGIFPBDFAWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-fluorophenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(4-bromo-2-fluorophenyl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164253977
• PubChem CID: 1752361

CALCULATED PROPERTIES

• Acid pKa: 11.191875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.882626
• LogD (pH = 7.4): 4.88256
• Log P: 4.8826265
• Molar Refractivity: 123.7656 cm^3
• Polarizability: 42.913433 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds