4-[4-(3-oxobutyl)phenoxy]benzonitrile

• ChemBase ID: 77717
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: O(c1ccc(cc1)CCC(=O)C)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(cc1)CCC(=O)C
• InChI: InChI=1S/C17H15NO2/c1-13(19)2-3-14-4-8-16(9-5-14)20-17-10-6-15(12-18)7-11-17/h4-11H,2-3H2,1H3
• InChIKey: LMGZYASSQMSMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-oxobutyl)phenoxy]benzonitrile
• IUPAC Traditional name: 4-[4-(3-oxobutyl)phenoxy]benzonitrile
• Synonyms: 4-[4-(3-Oxobutyl)phenoxy]benzonitrile

Database IDs

• PubChem SID: 162103891
• PubChem CID: 18977242

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7415717
• LogD (pH = 7.4): 3.7415717
• Log P: 3.7415717
• Molar Refractivity: 77.4801 cm^3
• Polarizability: 29.927507 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true