2-oxo-2-(4-phenylphenyl)ethyl 2-azidobenzoate

• ChemBase ID: 81347
• Molecular Formular: C21H15N3O3
• Molecular Mass: 357.3621
• Monoisotopic Mass: 357.11134136
• SMILES: [N+](=[N-])=Nc1ccccc1C(=O)OCC(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1C(=O)OCC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H15N3O3/c22-24-23-19-9-5-4-8-18(19)21(26)27-14-20(25)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2
• InChIKey: AYNDYYNSTUVHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(4-phenylphenyl)ethyl 2-azidobenzoate
• IUPAC Traditional name: 2-oxo-2-(4-phenylphenyl)ethyl 2-azidobenzoate
• Synonyms: 2-[1,1'-biphenyl]-4-yl-2-oxoethyl 2-azidobenzoate

Database IDs

• MDL Number: MFCD01570032
• PubChem SID: 162068466
• PubChem CID: 2777217

CALCULATED PROPERTIES

• Acid pKa: 4.44049
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1728306
• LogD (pH = 7.4): 5.162637
• Log P: 5.2765403
• Molar Refractivity: 103.4088 cm^3
• Polarizability: 39.413754 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false