4-(3-methoxyphenyl)-4-oxo-3-phenylbutanenitrile

• ChemBase ID: 248929
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: C(=O)(c1cc(OC)ccc1)C(c1ccccc1)CC#N
• Canonical SMILES: N#CCC(C(=O)c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C17H15NO2/c1-20-15-9-5-8-14(12-15)17(19)16(10-11-18)13-6-3-2-4-7-13/h2-9,12,16H,10H2,1H3
• InChIKey: HMXMGBYVCZQHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)-4-oxo-3-phenylbutanenitrile
• IUPAC Traditional name: 4-(3-methoxyphenyl)-4-oxo-3-phenylbutanenitrile
• Synonyms: 4-(3-methoxyphenyl)-4-oxo-3-phenylbutanenitrile

Database IDs

• PubChem SID: 164304839
• PubChem CID: 62780634

CALCULATED PROPERTIES

• Acid pKa: 13.069425
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.932824
• LogD (pH = 7.4): 2.932823
• Log P: 2.932824
• Molar Refractivity: 77.4661 cm^3
• Polarizability: 29.700602 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.822

Product Information

• Purity: 95%