methyl 2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}benzoate

• ChemBase ID: 197290
• Molecular Formular: C25H19NO6
• Molecular Mass: 429.42146
• Monoisotopic Mass: 429.12123733
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1c(C(=O)OC)cccc1)cc2)c1ccccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H19NO6/c1-30-25(29)19-9-5-6-10-21(19)26-23(27)15-31-17-11-12-18-20(16-7-3-2-4-8-16)14-24(28)32-22(18)13-17/h2-14H,15H2,1H3,(H,26,27)
• InChIKey: PFEMEKKATLMFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}benzoate
• IUPAC Traditional name: methyl 2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamido}benzoate

Database IDs

• PubChem SID: 164253200
• PubChem CID: 1750816

CALCULATED PROPERTIES

• Acid pKa: 11.558226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6246486
• LogD (pH = 7.4): 4.6246204
• Log P: 4.624649
• Molar Refractivity: 127.9517 cm^3
• Polarizability: 44.86243 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds