ethyl 3-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}benzoate

• ChemBase ID: 196761
• Molecular Formular: C26H21NO6
• Molecular Mass: 443.44804
• Monoisotopic Mass: 443.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc(C(=O)OCC)ccc1)cc2)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C26H21NO6/c1-2-31-26(30)18-9-6-10-19(13-18)27-24(28)16-32-20-11-12-21-22(17-7-4-3-5-8-17)15-25(29)33-23(21)14-20/h3-15H,2,16H2,1H3,(H,27,28)
• InChIKey: FMVUYODUFGZVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}benzoate
• IUPAC Traditional name: ethyl 3-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamido}benzoate

Database IDs

• PubChem SID: 164252671
• PubChem CID: 1749543

CALCULATED PROPERTIES

• Acid pKa: 12.404193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.331457
• LogD (pH = 7.4): 4.331453
• Log P: 4.331457
• Molar Refractivity: 132.7003 cm^3
• Polarizability: 46.6992 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds