N-[2-(3-benzoylphenoxy)ethyl]-N-hydroxyformamide

• ChemBase ID: 6134
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1c(cc(cc1)OCCN(O)C=O)C(=O)c1ccccc1
• Canonical SMILES: O=CN(CCOc1cccc(c1)C(=O)c1ccccc1)O
• InChI: InChI=1S/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2
• InChIKey: ZHFKBNAHHTUQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-benzoylphenoxy)ethyl]-N-hydroxyformamide
• IUPAC Traditional name: N-[2-(3-benzoylphenoxy)ethyl]-N-hydroxyformamide
• Synonyms: 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE

Database IDs

• PubChem SID: 99444995; 160969559
• PubChem CID: 5289330

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.267763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2441723
• LogD (pH = 7.4): 2.1899347
• Log P: 2.24491
• Molar Refractivity: 77.7644 cm^3
• Polarizability: 30.0109 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.85
• LOG S: -3.84
• Solubility (Water): 4.17e-02 g/l

DETAILS

DrugBank - DB08524

Drug information: experimental