ethyl 3-benzamido-2-oxo-6-phenyl-2H-pyran-5-carboxylate

• ChemBase ID: 40724
• Molecular Formular: C21H17NO5
• Molecular Mass: 363.36338
• Monoisotopic Mass: 363.11067265
• SMILES: c1(c(oc(=O)c(c1)NC(=O)c1ccccc1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1c1ccccc1
• InChI: InChI=1S/C21H17NO5/c1-2-26-20(24)16-13-17(22-19(23)15-11-7-4-8-12-15)21(25)27-18(16)14-9-5-3-6-10-14/h3-13H,2H2,1H3,(H,22,23)
• InChIKey: JWSNPYGLRSSRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzamido-2-oxo-6-phenyl-2H-pyran-5-carboxylate
• IUPAC Traditional name: ethyl 5-benzamido-6-oxo-2-phenylpyran-3-carboxylate
• Synonyms: Ethyl 3-(benzoylamino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate

Database IDs

• CAS Number: 127143-18-4
• MDL Number: MFCD00139773
• PubChem SID: 162045487
• PubChem CID: 2763609

CALCULATED PROPERTIES

• Acid pKa: 13.130361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0040321
• LogD (pH = 7.4): 3.0040314
• Log P: 3.0040321
• Molar Refractivity: 101.0347 cm^3
• Polarizability: 37.87779 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%