N-(4-bromo-3-methylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 197972
• Molecular Formular: C19H16BrNO4
• Molecular Mass: 402.23864
• Monoisotopic Mass: 401.02627
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(c(cc1)Br)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Br)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H16BrNO4/c1-11-8-19(23)25-17-9-14(4-5-15(11)17)24-10-18(22)21-13-3-6-16(20)12(2)7-13/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: WLKNHTMETVLAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253882
• PubChem CID: 1752103

CALCULATED PROPERTIES

• Acid pKa: 12.565235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.119542
• LogD (pH = 7.4): 4.1195393
• Log P: 4.119542
• Molar Refractivity: 99.3197 cm^3
• Polarizability: 37.249622 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds