2-(methoxyimino)-N-methyl-2-(2-phenoxyphenyl)acetamide

• ChemBase ID: 156897
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: CNC(=O)/C(=N\OC)/c1ccccc1Oc1ccccc1
• Canonical SMILES: CO/N=C(/c1ccccc1Oc1ccccc1)\C(=O)NC
• InChI: InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)
• InChIKey: HIIRDDUVRXCDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxyimino)-N-methyl-2-(2-phenoxyphenyl)acetamide
• IUPAC Traditional name: 2-(methoxyimino)-N-methyl-2-(2-phenoxyphenyl)acetamide
• Synonyms: Methyl (E)-α-methoxyimino-N-methyl-2-phenoxyphenylacetamide; (E)-Metominostrobin; (Z)-α-Methoxyimino-N-methyl-2-phenoxyphenylacetamide; (Z)-2-Methoxyimino-N-methyl-2-(2-phenoxyphenyl)acetamide; (Z)-Metominostrobin; 甲基 (E)-α-甲氧亚氨基-N-甲基-2-苯氧基苯基乙酰胺; (E)-苯氧菌胺; (Z)-α-甲氧亚胺基-N-甲基-2-苯氧基苯基乙酰胺; (Z)-2-甲氧亚胺基-N-甲基-2-(2-苯氧基苯基)乙酰胺; (Z)-苯氧菌胺

Database IDs

• CAS Number: 133408-50-1; 133408-51-2
• MDL Number: MFCD03792728; MFCD09265286
• PubChem SID: 24861048; 24861050; 162251034
• PubChem CID: 9576038

CALCULATED PROPERTIES

• Acid pKa: 14.487531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7949448
• LogD (pH = 7.4): 2.7949486
• Log P: 2.7949486
• Molar Refractivity: 79.5194 cm^3
• Polarizability: 30.630692 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H16N2O3

DETAILS

Sigma Aldrich - 34229

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 34230

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH