3-[4-(4-cyanophenyl)phenoxy]-N-hydroxypropanamide

• ChemBase ID: 5658
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1(ccc(cc1)c1ccc(cc1)OCCC(=O)NO)C#N
• Canonical SMILES: ONC(=O)CCOc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)
• InChIKey: XZWFHJUEAVOHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-cyanophenyl)phenoxy]-N-hydroxypropanamide
• IUPAC Traditional name: 3-[4-(4-cyanophenyl)phenoxy]-N-hydroxypropanamide
• Synonyms: 3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide

Database IDs

• PubChem SID: 160969085; 99444501
• PubChem CID: 10039403

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.883173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.223589
• LogD (pH = 7.4): 2.209788
• Log P: 2.2237678
• Molar Refractivity: 77.7498 cm^3
• Polarizability: 31.12717 Å^3
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.2
• LOG S: -4.37
• Solubility (Water): 1.20e-02 g/l

DETAILS

DrugBank - DB08030

Drug information: experimental