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

• ChemBase ID: 218378
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCCc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C26H23NO6/c1-31-19-9-7-17(8-10-19)11-12-27-25(30)16-32-20-13-21(28)26-22(29)15-23(33-24(26)14-20)18-5-3-2-4-6-18/h2-10,13-15,28H,11-12,16H2,1H3,(H,27,30)
• InChIKey: LYMJVIMOLVYVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274288
• PubChem CID: 16408346

CALCULATED PROPERTIES

• Acid pKa: 8.548722
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.9059434
• LogD (pH = 7.4): 3.8767865
• Log P: 3.9063284
• Molar Refractivity: 124.0496 cm^3
• Polarizability: 47.239437 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds