ethyl [(2-benzoylphenyl)carbamoyl]formate

• ChemBase ID: 40802
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: c1(C(=O)c2ccccc2)c(NC(=O)C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C17H15NO4/c1-2-22-17(21)16(20)18-14-11-7-6-10-13(14)15(19)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,18,20)
• InChIKey: IRJDIZCPHLFVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(2-benzoylphenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(2-benzoylphenyl)carbamoyl]formate
• Synonyms: Ethyl 2-(2-benzoylanilino)-2-oxoacetate

Database IDs

• CAS Number: 338401-00-6
• MDL Number: MFCD00974203
• PubChem SID: 162045565
• PubChem CID: 2763655

CALCULATED PROPERTIES

• Acid pKa: 10.046287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.015927
• LogD (pH = 7.4): 4.015008
• Log P: 4.0159388
• Molar Refractivity: 82.8091 cm^3
• Polarizability: 31.30866 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%