N-(3-chloro-4-fluorophenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 196059
• Molecular Formular: C23H15ClFNO4
• Molecular Mass: 423.8209032
• Monoisotopic Mass: 423.06736387
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc(c(cc1)F)Cl)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H15ClFNO4/c24-19-10-15(6-9-20(19)25)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: LLZXADHHRKRGDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164251969
• PubChem CID: 1799982

CALCULATED PROPERTIES

• Acid pKa: 12.557708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.717919
• LogD (pH = 7.4): 4.717916
• Log P: 4.717919
• Molar Refractivity: 120.9476 cm^3
• Polarizability: 42.024513 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