2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}benzamide

• ChemBase ID: 214426
• Molecular Formular: C24H18N2O5
• Molecular Mass: 414.41012
• Monoisotopic Mass: 414.12157169
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1c(C(=O)N)cccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H18N2O5/c25-24(29)18-8-4-5-9-20(18)26-22(27)14-30-16-10-11-17-19(15-6-2-1-3-7-15)13-23(28)31-21(17)12-16/h1-13H,14H2,(H2,25,29)(H,26,27)
• InChIKey: JEURXHYVEKHHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}benzamide
• IUPAC Traditional name: 2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamido}benzamide

Database IDs

• PubChem SID: 164270336
• PubChem CID: 4869995

CALCULATED PROPERTIES

• Acid pKa: 11.722765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4718122
• LogD (pH = 7.4): 3.471793
• Log P: 3.4718125
• Molar Refractivity: 125.0048 cm^3
• Polarizability: 43.274002 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds