ethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate | 851715-70-3

• 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: ethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
• CAS: 851715-70-3
• 化学式: C₂₁H₁₈F₂O₃
• 分子量: 356.369
• InChiKey: NUWVCJVPVQOPRQ-UHFFFAOYSA-N

物化性质

• 沸点：
  442.8±45.0 °C(Predicted)
• 密度：
  1.249±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate 在 ammonium acetate 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 14.0h， 以70%的产率得到ethyl 2-amino-4,6-bis(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate
  参考文献：
  名称：

  A study on the reactions of alkyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate and in vitro antioxidant activity of derivatives

  摘要：

  New functionalized derivatives were prepared using alkyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate as a building block. Newly prepared compounds were well characterized using H-1 NMR, IR, and mass spectral data. All the synthesized products were screened for their antioxidant properties. Among the tested compounds, indazole derivatives exhibited noticeable DPPH radical scavenging activity and reducing power capacity in comparison with the standard Glutathione.

  DOI：

  10.1007/s00044-012-0304-7

文献信息

• Pseudosymmetry, polymorphism and weak interactions: 4,4′′-difluoro-5′-hydroxy-1,1′:3′,1′′-terphenyl-4′-carboxylic acid and its derivatives
  作者：Anita M. Owczarzak、Seranthimata Samshuddin、Badiadka Narayana、Hemmige S. Yathirajan、Maciej Kubicki

  DOI：10.1039/c3ce41639a

  日期：——

  The crystal structures of three derivatives of 4,4′′-difluoro-5′-hydroxy-1,1′:3′,1′′-terphenyl-4′-carboxylic acid are discussed. The acid itself (1), its ethyl ester (2)and hydrazide (3) have been chosen to study the influence of the hydrogen bonding potential on the crystal packing. In 1 and 2 short intramolecular O–H⋯O hydrogen bonds between the hydroxyl and carbonyl groups engage the strong hydrogen

  讨论了4,4'-二氟-5'-羟基-1,1'：3'，1''-三联-4'-羧酸的三种衍生物的晶体结构。选择酸本身（1），其乙酯（2）和酰肼（3）来研究氢键势对晶体堆积的影响。在1和2中，羟基和羰基之间的短分子内O–H⋯O氢键与强氢键供体和受体结合，这两种化合物均显示出堆积冲突的影响。在1对称独立分子之间形成几乎为中心对称，稳定的氢键二聚体，但晶体结构为非中心对称的，总共包含四个独立于对称性的分子（两个独立的二聚体），表现出不同的拟对称性。在2中不可能形成二聚体，但已发现该化合物的两种不同晶体形式。两种多晶型物都在P空间群中结晶，并且主要在OEt群的取向上不同。反过来，在3中没有分子内氢键，并且晶体结构主要由经典氢键产生的开放基序以及分子的各个亲水和疏水部分的互补性决定。
• A study on the reactions of alkyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate and in vitro antioxidant activity of derivatives
  作者：Seranthimata Samshuddin、Badiadka Narayana、Balladka Kunhanna Sarojini、Leelavathi Narayana Madhu

  DOI：10.1007/s00044-012-0304-7

  日期：2013.6

  New functionalized derivatives were prepared using alkyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate as a building block. Newly prepared compounds were well characterized using H-1 NMR, IR, and mass spectral data. All the synthesized products were screened for their antioxidant properties. Among the tested compounds, indazole derivatives exhibited noticeable DPPH radical scavenging activity and reducing power capacity in comparison with the standard Glutathione.