N-[2-(4-hydroxyphenyl)ethyl]-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 219476
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCCc1ccc(cc1)O)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C26H23NO6/c1-31-20-8-4-18(5-9-20)23-15-33-24-14-21(10-11-22(24)26(23)30)32-16-25(29)27-13-12-17-2-6-19(28)7-3-17/h2-11,14-15,28H,12-13,16H2,1H3,(H,27,29)
• InChIKey: QBSNWMDUQQBDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)ethyl]-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)ethyl]-2-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164275386
• PubChem CID: 16409383

CALCULATED PROPERTIES

• Acid pKa: 9.504583
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.626469
• LogD (pH = 7.4): 3.6231313
• Log P: 3.6265116
• Molar Refractivity: 122.8186 cm^3
• Polarizability: 47.237236 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