2-{4-[(4-methoxyphenyl)methoxy]phenyl}acetonitrile

• ChemBase ID: 79098
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: N#CCc1ccc(cc1)OCc1ccc(cc1)OC
• Canonical SMILES: N#CCc1ccc(cc1)OCc1ccc(cc1)OC
• InChI: InChI=1S/C16H15NO2/c1-18-15-6-4-14(5-7-15)12-19-16-8-2-13(3-9-16)10-11-17/h2-9H,10,12H2,1H3
• InChIKey: QJEJLARVLKHYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-methoxyphenyl)methoxy]phenyl}acetonitrile
• IUPAC Traditional name: 2-{4-[(4-methoxyphenyl)methoxy]phenyl}acetonitrile
• Synonyms: 2-{4-[(4-methoxybenzyl)oxy]phenyl}acetonitrile

Database IDs

• CAS Number: 175135-47-4
• MDL Number: MFCD00067778
• PubChem SID: 162043861
• PubChem CID: 2774690

CALCULATED PROPERTIES

• Acid pKa: 14.222433
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0780735
• LogD (pH = 7.4): 3.0780735
• Log P: 3.0780735
• Molar Refractivity: 73.8839 cm^3
• Polarizability: 28.477142 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true