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

• ChemBase ID: 211273
• Molecular Formular: C26H23NO5
• Molecular Mass: 429.46452
• Monoisotopic Mass: 429.15762284
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCc1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H23NO5/c1-30-20-9-7-19(8-10-20)23-16-26(29)32-24-15-21(11-12-22(23)24)31-17-25(28)27-14-13-18-5-3-2-4-6-18/h2-12,15-16H,13-14,17H2,1H3,(H,27,28)
• InChIKey: UGIGBCALPKZXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267183
• PubChem CID: 4837980

CALCULATED PROPERTIES

• Acid pKa: 14.6734295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8090668
• LogD (pH = 7.4): 3.8090668
• Log P: 3.8090668
• Molar Refractivity: 130.1988 cm^3
• Polarizability: 46.641987 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds