4-(4-ethoxyphenyl)benzonitrile

• ChemBase ID: 77106
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: O(c1ccc(cc1)c1ccc(cc1)C#N)CC
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C15H13NO/c1-2-17-15-9-7-14(8-10-15)13-5-3-12(11-16)4-6-13/h3-10H,2H2,1H3
• InChIKey: VETJRGXWDLHERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)benzonitrile
• IUPAC Traditional name: 4-(4-ethoxyphenyl)benzonitrile
• Synonyms: 4-Ethoxy-[1,1'-biphenyl]-4'-carbonitrile

Database IDs

• CAS Number: 58743-78-5
• MDL Number: MFCD01218033
• PubChem SID: 162041980
• PubChem CID: 93893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.675704
• LogD (pH = 7.4): 3.675704
• Log P: 3.675704
• Molar Refractivity: 68.1276 cm^3
• Polarizability: 27.550903 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true