2-isopropyl-5-methyl-4-[(4-methylphenyl)aminocarbonyloxyimino]cyclohexa-2,5-dien-1-one | 1243377-96-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-isopropyl-5-methyl-4-[(4-methylphenyl)aminocarbonyloxyimino]cyclohexa-2,5-dien-1-one
• 英文别名: 2-Isopropyl-5-methyl-4-[(4-methylphenyl)amino-carbonyloxyimino]cyclohexa-2,5-dien-1-one；[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] N-(4-methylphenyl)carbamate
• CAS: 1243377-96-9
• 化学式: C₁₈H₂₀N₂O₃
• 分子量: 312.368
• InChiKey: RXKMSJDEXPGLOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  67.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-isopropyl-5-methyl-4-[(4-methylphenyl)aminocarbonyloxyimino]cyclohexa-2,5-dien-1-one 在 溴 作用下， 生成 4-[(2-bromo-4-methylphenyl)aminocarbonyloxyimino]-2-isopropyl-5-methylcyclohexa-2,5-dien-1-one
  参考文献：
  名称：

  Halogenation of N-substituted p-quinone monoimines and p-quinone monooxime esrers: XI. Synthesis and halogenation of 4-[aryl(alkyl)aminocarbonyl-oxyimino]cyclohexa-2,5-dien-1-ones

  摘要：

  4-[Aryl(alkyl)aminocarbonyloxyimino]cyclohexa-2,5-dien-1-ones were synthesized by treatment of various substituted p-quinone monooximes with aryl isocyanates. The selectivity in the halogenation of the obtained p-quinone monooxime esters depended on the substrate structure and was either completely (syn addition) or partly regioselective (syn or anti addition). In all cases, the effect of steric factor was crucial, and the reaction was accompanied by halogenation of the aryl fragment.

  DOI：

  10.1134/s1070428010060102
• 作为产物：
  描述：

  (4E)-4-(Hydroxyimino)-2-isopropyl-5-methyl-2,5-cyclohexadien-1-on e 、 对甲苯异氰酸酯 以 1,4-二氧六环 为溶剂， 以57%的产率得到2-isopropyl-5-methyl-4-[(4-methylphenyl)aminocarbonyloxyimino]cyclohexa-2,5-dien-1-one
  参考文献：
  名称：

  Halogenation of N-substituted p-quinone monoimines and p-quinone monooxime esrers: XI. Synthesis and halogenation of 4-[aryl(alkyl)aminocarbonyl-oxyimino]cyclohexa-2,5-dien-1-ones

  摘要：

  4-[Aryl(alkyl)aminocarbonyloxyimino]cyclohexa-2,5-dien-1-ones were synthesized by treatment of various substituted p-quinone monooximes with aryl isocyanates. The selectivity in the halogenation of the obtained p-quinone monooxime esters depended on the substrate structure and was either completely (syn addition) or partly regioselective (syn or anti addition). In all cases, the effect of steric factor was crucial, and the reaction was accompanied by halogenation of the aryl fragment.

  DOI：

  10.1134/s1070428010060102