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

• ChemBase ID: 197275
• Molecular Formular: C24H16F3NO4
• Molecular Mass: 439.3833496
• Monoisotopic Mass: 439.10314266
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc(C(F)(F)F)ccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H16F3NO4/c25-24(26,27)16-7-4-8-17(11-16)28-22(29)14-31-18-9-10-19-20(15-5-2-1-3-6-15)13-23(30)32-21(19)12-18/h1-13H,14H2,(H,28,29)
• InChIKey: BGHITBIYBUJPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253185
• PubChem CID: 1750784

CALCULATED PROPERTIES

• Acid pKa: 12.485846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8490205
• LogD (pH = 7.4): 4.849017
• Log P: 4.8490205
• Molar Refractivity: 121.9001 cm^3
• Polarizability: 41.468285 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds