4-(4-butoxyphenyl)benzonitrile

• ChemBase ID: 77104
• Molecular Formular: C17H17NO
• Molecular Mass: 251.32298
• Monoisotopic Mass: 251.13101417
• SMILES: O(c1ccc(cc1)c1ccc(cc1)C#N)CCCC
• Canonical SMILES: CCCCOc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C17H17NO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h4-11H,2-3,12H2,1H3
• InChIKey: KPQVQWUNELODQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52709-87-2
• MDL Number: MFCD00183755
• PubChem SID: 162041978
• PubChem CID: 104292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.642795
• LogD (pH = 7.4): 4.642795
• Log P: 4.642795
• Molar Refractivity: 77.2526 cm^3
• Polarizability: 31.244875 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true