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

• ChemBase ID: 196097
• Molecular Formular: C19H13ClF3NO4
• Molecular Mass: 411.7590296
• Monoisotopic Mass: 411.04852024
• SMILES: c1(C(F)(F)F)c(ccc(c1)NC(=O)COc1cc2oc(=O)cc(c2cc1)C)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H13ClF3NO4/c1-10-6-18(26)28-16-8-12(3-4-13(10)16)27-9-17(25)24-11-2-5-15(20)14(7-11)19(21,22)23/h2-8H,9H2,1H3,(H,24,25)
• InChIKey: PYEQMYCQGYXPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252007
• PubChem CID: 1800072

CALCULATED PROPERTIES

• Acid pKa: 12.488327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.319261
• LogD (pH = 7.4): 4.3192577
• Log P: 4.3192616
• Molar Refractivity: 97.4342 cm^3
• Polarizability: 35.808376 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