2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide

• ChemBase ID: 198158
• Molecular Formular: C23H14Cl3NO4
• Molecular Mass: 474.72056
• Monoisotopic Mass: 472.99884097
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc(c(cc1Cl)Cl)Cl)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(Cl)c(cc1Cl)Cl)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H14Cl3NO4/c24-17-10-19(26)20(11-18(17)25)27-22(28)12-30-14-6-7-15-16(13-4-2-1-3-5-13)9-23(29)31-21(15)8-14/h1-11H,12H2,(H,27,28)
• InChIKey: UBKVMSSAMCXEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide
• IUPAC Traditional name: 2-[(2-oxo-4-phenylchromen-7-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide

Database IDs

• PubChem SID: 164254068
• PubChem CID: 1752572

CALCULATED PROPERTIES

• Acid pKa: 11.663449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7833056
• LogD (pH = 7.4): 5.7832837
• Log P: 5.783306
• Molar Refractivity: 130.3408 cm^3
• Polarizability: 46.146107 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds