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

• ChemBase ID: 196317
• Molecular Formular: C24H18ClNO4
• Molecular Mass: 419.85702
• Monoisotopic Mass: 419.09243574
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc(c(cc1)C)Cl)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H18ClNO4/c1-15-7-8-17(11-21(15)25)26-23(27)14-29-18-9-10-19-20(16-5-3-2-4-6-16)13-24(28)30-22(19)12-18/h2-13H,14H2,1H3,(H,26,27)
• InChIKey: AWRTWGYLMDVLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252227
• PubChem CID: 1679858

CALCULATED PROPERTIES

• Acid pKa: 12.5881815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0886383
• LogD (pH = 7.4): 5.0886354
• Log P: 5.0886383
• Molar Refractivity: 125.7724 cm^3
• Polarizability: 44.063354 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