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

• ChemBase ID: 195994
• Molecular Formular: C18H12Cl3NO4
• Molecular Mass: 412.65118
• Monoisotopic Mass: 410.98319091
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(c(cc1Cl)Cl)Cl)C
• Canonical SMILES: O=C(Nc1cc(Cl)c(cc1Cl)Cl)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H12Cl3NO4/c1-9-4-18(24)26-16-5-10(2-3-11(9)16)25-8-17(23)22-15-7-13(20)12(19)6-14(15)21/h2-7H,8H2,1H3,(H,22,23)
• InChIKey: SSNXLHIYMFDOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251904
• PubChem CID: 2360123

CALCULATED PROPERTIES

• Acid pKa: 11.663449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.649502
• LogD (pH = 7.4): 4.6494794
• Log P: 4.6495023
• Molar Refractivity: 101.0701 cm^3
• Polarizability: 38.47259 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds