2-{4-[(1E)-(hydroxyimino)methyl]-2-methoxyphenoxy}-N-(2,4,6-trimethylphenyl)acetamide

• ChemBase ID: 250937
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(NC(=O)COc2c(cc(/C=N/O)cc2)OC)c(cc(cc1C)C)C
• Canonical SMILES: O/N=C/c1ccc(c(c1)OC)OCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H22N2O4/c1-12-7-13(2)19(14(3)8-12)21-18(22)11-25-16-6-5-15(10-20-23)9-17(16)24-4/h5-10,23H,11H2,1-4H3,(H,21,22)/b20-10+
• InChIKey: YNRQMMJCNDHBTJ-KEBDBYFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1E)-(hydroxyimino)methyl]-2-methoxyphenoxy}-N-(2,4,6-trimethylphenyl)acetamide
• IUPAC Traditional name: 2-{4-[(1E)-(hydroxyimino)methyl]-2-methoxyphenoxy}-N-(2,4,6-trimethylphenyl)acetamide
• Synonyms: 2-{4-[(hydroxyimino)methyl]-2-methoxyphenoxy}-N-mesitylacetamide

Database IDs

• MDL Number: MFCD03956433
• PubChem SID: 164306847
• PubChem CID: 6903754

CALCULATED PROPERTIES

• Acid pKa: 8.035056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8309658
• LogD (pH = 7.4): 3.7422998
• Log P: 3.832435
• Molar Refractivity: 98.8756 cm^3
• Polarizability: 36.54444 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.278

Product Information

• Purity: 95%