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

• ChemBase ID: 197951
• Molecular Formular: C24H18ClNO4
• Molecular Mass: 419.85702
• Monoisotopic Mass: 419.09243574
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCc1c(Cl)cccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H18ClNO4/c25-21-9-5-4-8-17(21)14-26-23(27)15-29-18-10-11-19-20(16-6-2-1-3-7-16)13-24(28)30-22(19)12-18/h1-13H,14-15H2,(H,26,27)
• InChIKey: YLWHSRUWEDQASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253861
• PubChem CID: 1802002

CALCULATED PROPERTIES

• Acid pKa: 12.977306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2821217
• LogD (pH = 7.4): 4.28212
• Log P: 4.2821217
• Molar Refractivity: 123.7854 cm^3
• Polarizability: 44.151142 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds