N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 218462
• Molecular Formular: C25H21NO7
• Molecular Mass: 447.43674
• Monoisotopic Mass: 447.13180202
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCCc1cc(c(cc1)O)O)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C25H21NO7/c27-18-7-6-15(10-19(18)28)8-9-26-24(31)14-32-17-11-20(29)25-21(30)13-22(33-23(25)12-17)16-4-2-1-3-5-16/h1-7,10-13,27-29H,8-9,14H2,(H,26,31)
• InChIKey: RFYFYDNZYHEACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164274372
• PubChem CID: 16408424

CALCULATED PROPERTIES

• Acid pKa: 8.475835
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 3.4564135
• LogD (pH = 7.4): 3.421765
• Log P: 3.456869
• Molar Refractivity: 121.5482 cm^3
• Polarizability: 45.955414 Å^3
• Polar Surface Area: 125.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds