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

• ChemBase ID: 219312
• Molecular Formular: C27H25NO7
• Molecular Mass: 475.4899
• Monoisotopic Mass: 475.16310215
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCCc1ccc(cc1)O)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OCC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C27H25NO7/c1-32-23-10-5-18(13-25(23)33-2)22-15-35-24-14-20(8-9-21(24)27(22)31)34-16-26(30)28-12-11-17-3-6-19(29)7-4-17/h3-10,13-15,29H,11-12,16H2,1-2H3,(H,28,30)
• InChIKey: JQTFLMKWAWYIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275222
• PubChem CID: 16409221

CALCULATED PROPERTIES

• Acid pKa: 9.504582
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.4687977
• LogD (pH = 7.4): 3.4654598
• Log P: 3.4688404
• Molar Refractivity: 129.2818 cm^3
• Polarizability: 49.76783 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds