2-{[(ethoxycarbonyl)oxy]imino}-1,2-diphenylethan-1-one

• ChemBase ID: 85678
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: N(=C(\c1ccccc1)/C(=O)c1ccccc1)\OC(=O)OCC
• Canonical SMILES: CCOC(=O)O/N=C(/C(=O)c1ccccc1)\c1ccccc1
• InChI: InChI=1S/C17H15NO4/c1-2-21-17(20)22-18-15(13-9-5-3-6-10-13)16(19)14-11-7-4-8-12-14/h3-12H,2H2,1H3
• InChIKey: OCLNYWSLIPQUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(ethoxycarbonyl)oxy]imino}-1,2-diphenylethan-1-one
• IUPAC Traditional name: 2-{[(ethoxycarbonyl)oxy]imino}-1,2-diphenylethanone
• Synonyms: 2-{[(ethoxycarbonyl)oxy]imino}-1,2-diphenylethan-1-one

Database IDs

• CAS Number: 71066-97-2
• MDL Number: MFCD00026822
• PubChem SID: 162072794
• PubChem CID: 5702980

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.373198
• LogD (pH = 7.4): 4.3731985
• Log P: 4.3731985
• Molar Refractivity: 81.4182 cm^3
• Polarizability: 31.349733 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true