2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)benzamide

• ChemBase ID: 214313
• Molecular Formular: C25H20N2O6
• Molecular Mass: 444.4361
• Monoisotopic Mass: 444.13213637
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1c(C(=O)N)cccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C25H20N2O6/c1-31-16-8-6-15(7-9-16)20-13-24(29)33-22-12-17(10-11-18(20)22)32-14-23(28)27-21-5-3-2-4-19(21)25(26)30/h2-13H,14H2,1H3,(H2,26,30)(H,27,28)
• InChIKey: CIBURMQMCDTOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270223
• PubChem CID: 4869814

CALCULATED PROPERTIES

• Acid pKa: 11.722765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3141408
• LogD (pH = 7.4): 3.3141217
• Log P: 3.3141413
• Molar Refractivity: 131.468 cm^3
• Polarizability: 45.80463 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds