N-(4-cyanophenyl)-4-(4-methylphenoxy)butanamide

• ChemBase ID: 258632
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: N#Cc1ccc(NC(=O)CCCOc2ccc(cc2)C)cc1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)CCCOc1ccc(cc1)C
• InChI: InChI=1S/C18H18N2O2/c1-14-4-10-17(11-5-14)22-12-2-3-18(21)20-16-8-6-15(13-19)7-9-16/h4-11H,2-3,12H2,1H3,(H,20,21)
• InChIKey: XOQMINKTQRTGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyanophenyl)-4-(4-methylphenoxy)butanamide
• IUPAC Traditional name: N-(4-cyanophenyl)-4-(4-methylphenoxy)butanamide
• Synonyms: N-(4-cyanophenyl)-4-(4-methylphenoxy)butanamide

Database IDs

• MDL Number: MFCD04570302
• PubChem SID: 164314542
• PubChem CID: 2557117

CALCULATED PROPERTIES

• Acid pKa: 13.893476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6230512
• LogD (pH = 7.4): 3.6230512
• Log P: 3.6230512
• Molar Refractivity: 87.1003 cm^3
• Polarizability: 32.756298 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 4.011

Product Information

• Purity: 95%