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

• ChemBase ID: 211321
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCc1cc(OC)ccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C26H23NO6/c1-30-19-8-6-18(7-9-19)23-14-26(29)33-24-13-21(10-11-22(23)24)32-16-25(28)27-15-17-4-3-5-20(12-17)31-2/h3-14H,15-16H2,1-2H3,(H,27,28)
• InChIKey: IBLXTXUTHBQZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267231
• PubChem CID: 4838089

CALCULATED PROPERTIES

• Acid pKa: 13.616711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3627343
• LogD (pH = 7.4): 3.362734
• Log P: 3.3627343
• Molar Refractivity: 131.907 cm^3
• Polarizability: 47.321003 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds