ethyl (E)-6-(3,4-dichlorophenyl)-2,4-dioxohex-5-enoate | 722493-76-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: ethyl (E)-6-(3,4-dichlorophenyl)-2,4-dioxohex-5-enoate
• CAS: 722493-76-7
• 化学式: C₁₄H₁₂Cl₂O₄
• 分子量: 315.153
• InChiKey: RTFNVWCQBBXGAA-HWKANZROSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  20
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  60.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl (E)-6-(3,4-dichlorophenyl)-2,4-dioxohex-5-enoate 在 肼 作用下， 以 乙醇 为溶剂， 生成 ethyl 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-pyrazole-3-carboxylate
  参考文献：
  名称：

  Potent DNA gyrase inhibitors; novel 5-vinylpyrazole analogues with Gram-positive antibacterial activity

  摘要：

  In this study, we designed and synthesized novel 5-vinylpyrazole analogues by decreasing the lipophilicity of the parent compounds 1a,b; 3-[(3-methoxycarbonyl)cyclohexylaminomethyl]indazoles while keeping the van der Waals interaction with the lipophilic area of DNA gyrase B. The selected compound 8bb exhibited good antibacterial activity against staphylococci and enterococci, including multi-drug resistant strains. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.045
• 作为产物：
  描述：

  3,4-二氯苯甲醛 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydroxide 、 sodium ethanolate 作用下， 以 乙醚 、 乙醇 为溶剂， 生成 ethyl (E)-6-(3,4-dichlorophenyl)-2,4-dioxohex-5-enoate
  参考文献：
  名称：

  Potent DNA gyrase inhibitors; novel 5-vinylpyrazole analogues with Gram-positive antibacterial activity

  摘要：

  In this study, we designed and synthesized novel 5-vinylpyrazole analogues by decreasing the lipophilicity of the parent compounds 1a,b; 3-[(3-methoxycarbonyl)cyclohexylaminomethyl]indazoles while keeping the van der Waals interaction with the lipophilic area of DNA gyrase B. The selected compound 8bb exhibited good antibacterial activity against staphylococci and enterococci, including multi-drug resistant strains. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.045