4-(4-propoxyphenyl)benzonitrile

• ChemBase ID: 77105
• Molecular Formular: C16H15NO
• Molecular Mass: 237.2964
• Monoisotopic Mass: 237.11536411
• SMILES: O(c1ccc(cc1)c1ccc(cc1)C#N)CCC
• Canonical SMILES: CCCOc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C16H15NO/c1-2-11-18-16-9-7-15(8-10-16)14-5-3-13(12-17)4-6-14/h3-10H,2,11H2,1H3
• InChIKey: RZCQJZFWJZHMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52709-86-1
• MDL Number: MFCD00183206
• PubChem SID: 162041979
• PubChem CID: 104291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1982265
• LogD (pH = 7.4): 4.1982265
• Log P: 4.1982265
• Molar Refractivity: 72.6516 cm^3
• Polarizability: 29.39788 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true