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

• ChemBase ID: 196208
• Molecular Formular: C19H16ClNO4
• Molecular Mass: 357.78764
• Monoisotopic Mass: 357.07678568
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(c(cc1)C)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H16ClNO4/c1-11-3-4-13(8-16(11)20)21-18(22)10-24-14-5-6-15-12(2)7-19(23)25-17(15)9-14/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: NKOOTBYCIUDBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252118
• PubChem CID: 1690190

CALCULATED PROPERTIES

• Acid pKa: 12.5881815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9548342
• LogD (pH = 7.4): 3.9548314
• Log P: 3.9548342
• Molar Refractivity: 96.5017 cm^3
• Polarizability: 36.343124 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