{4-[(benzoyloxy)imino]cyclohexa-2,5-dien-1-ylidene}amino benzoate

• ChemBase ID: 111747
• Molecular Formular: C20H14N2O4
• Molecular Mass: 346.33616
• Monoisotopic Mass: 346.09535694
• SMILES: O=C(O/N=C\1/C=C/C(=N\OC(=O)c2ccccc2)/C=C1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O/N=C/1\C=C/C(=N/OC(=O)c2ccccc2)/C=C1
• InChI: InChI=1S/C20H14N2O4/c23-19(15-7-3-1-4-8-15)25-21-17-11-13-18(14-12-17)22-26-20(24)16-9-5-2-6-10-16/h1-14H/b21-17-,22-18+
• InChIKey: WMVSVUVZSYRWIY-QGFZOGOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(benzoyloxy)imino]cyclohexa-2,5-dien-1-ylidene}amino benzoate
• IUPAC Traditional name: {4-[(benzoyloxy)imino]cyclohexa-2,5-dien-1-ylidene}amino benzoate
• Synonyms: p,p'-DIBENZOYL QUINONE DIOXIME

Database IDs

• CAS Number: 120-52-5
• EC Number: 204-403-4
• PubChem SID: 162096743
• PubChem CID: 67122

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.4370294
• LogD (pH = 7.4): 5.437206
• Log P: 5.437208
• Molar Refractivity: 98.3162 cm^3
• Polarizability: 36.36995 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05220730

MP Biomedicals Rare Chemical collection