4-{3-[2-(benzyloxy)phenyl]-3-oxoprop-1-en-1-yl}benzonitrile

• ChemBase ID: 83562
• Molecular Formular: C23H17NO2
• Molecular Mass: 339.38658
• Monoisotopic Mass: 339.12592879
• SMILES: N#Cc1ccc(cc1)/C=C/C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)/C=C/C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H17NO2/c24-16-19-12-10-18(11-13-19)14-15-22(25)21-8-4-5-9-23(21)26-17-20-6-2-1-3-7-20/h1-15H,17H2
• InChIKey: IKUPYUHMOOUIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(benzyloxy)phenyl]-3-oxoprop-1-en-1-yl}benzonitrile
• IUPAC Traditional name: 4-{3-[2-(benzyloxy)phenyl]-3-oxoprop-1-en-1-yl}benzonitrile
• Synonyms: 4-{3-[2-(benzyloxy)phenyl]-3-oxoprop-1-enyl}benzonitrile

Database IDs

• MDL Number: MFCD00102452
• PubChem SID: 162070679
• PubChem CID: 5709237

CALCULATED PROPERTIES

• Acid pKa: 16.255943
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3132234
• LogD (pH = 7.4): 5.3132234
• Log P: 5.3132234
• Molar Refractivity: 103.6744 cm^3
• Polarizability: 39.308907 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false