2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(4-hydroxyphenyl)acetamide

• ChemBase ID: 218508
• Molecular Formular: C23H17NO6
• Molecular Mass: 403.38418
• Monoisotopic Mass: 403.10558727
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H17NO6/c25-16-8-6-15(7-9-16)24-22(28)13-29-17-10-18(26)23-19(27)12-20(30-21(23)11-17)14-4-2-1-3-5-14/h1-12,25-26H,13H2,(H,24,28)
• InChIKey: BQNUCPSWWMPSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(4-hydroxyphenyl)acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-(4-hydroxyphenyl)acetamide

Database IDs

• PubChem SID: 164274418
• PubChem CID: 16408468

CALCULATED PROPERTIES

• Acid pKa: 8.495802
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.7644334
• LogD (pH = 7.4): 3.731372
• Log P: 3.7648685
• Molar Refractivity: 111.7581 cm^3
• Polarizability: 41.642696 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds