{2-methyl-4-[3-phenyl-2-(4-trifluoromethyl-phenoxymethyl)-allylsulfanyl]-phenoxy}-acetic acid ethyl ester | 849442-48-4

• 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-methyl-4-[3-phenyl-2-(4-trifluoromethyl-phenoxymethyl)-allylsulfanyl]-phenoxy}-acetic acid ethyl ester
• 英文别名: Ethyl 2-[2-methyl-4-[3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
• CAS: 849442-48-4
• 化学式: C₂₈H₂₇F₃O₄S
• 分子量: 516.581
• InChiKey: PTJVVKHIPMNNEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.8
• 重原子数：
  36
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  70.1
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  {2-methyl-4-[3-phenyl-2-(4-trifluoromethyl-phenoxymethyl)-allylsulfanyl]-phenoxy}-acetic acid ethyl ester 在 lithium hydroxide 作用下， 以90%的产率得到{2-methyl-4-[3-phenyl-2-(4-trifluoromethyl-phenoxymethyl)-allylsulfanyl]-phenoxy}-acetic acid
  参考文献：
  名称：

  Discovery and SAR of para-alkylthiophenoxyacetic acids as potent and selective PPARδ agonists

  摘要：

  Synthesis and SAR of para-alkylthiophenoxyacetic acids is described. Achiral compounds 30, 31 and 32 were identified as potent and selective PPARd agonists. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.113
• 作为产物：
  描述：

  {2-methyl-4-[2-oxo-3-(4-trifluoromethyl-phenoxy)-propylsulfanyl]-phenoxy}-acetic acid ethyl ester 、 苄基三苯基氯化膦 在 sodium hexamethyldisilazane 作用下， 以44%的产率得到{2-methyl-4-[3-phenyl-2-(4-trifluoromethyl-phenoxymethyl)-allylsulfanyl]-phenoxy}-acetic acid ethyl ester
  参考文献：
  名称：

  Discovery and SAR of para-alkylthiophenoxyacetic acids as potent and selective PPARδ agonists

  摘要：

  Synthesis and SAR of para-alkylthiophenoxyacetic acids is described. Achiral compounds 30, 31 and 32 were identified as potent and selective PPARd agonists. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.113

文献信息

• Discovery and SAR of para-alkylthiophenoxyacetic acids as potent and selective PPARδ agonists
  作者：Rui Zhang、Alan DeAngelis、Aihua Wang、Ellen Sieber-McMaster、Xun Li、Ronald Russell、Patricia Pelton、Jun Xu、Peifang Zhu、Lubing Zhou、Keith Demarest、William V. Murray、Gee-Hong Kuo

  DOI：10.1016/j.bmcl.2008.12.113

  日期：2009.2

  Synthesis and SAR of para-alkylthiophenoxyacetic acids is described. Achiral compounds 30, 31 and 32 were identified as potent and selective PPARd agonists. (C) 2009 Elsevier Ltd. All rights reserved.