5-[5-((E)-2-Cyano-2-methoxycarbonyl-vinyl)-3-ethyl-4-methyl-1H-pyrrol-2-ylmethyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid benzyl ester | 97336-24-8

• 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: 5-[5-((E)-2-Cyano-2-methoxycarbonyl-vinyl)-3-ethyl-4-methyl-1H-pyrrol-2-ylmethyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid benzyl ester
• 英文别名: benzyl 5-[[5-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
• CAS: 97336-24-8
• 化学式: C₂₈H₃₁N₃O₄
• 分子量: 473.572
• InChiKey: ONVIRGCHOPZQHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  35
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-[5-((E)-2-Cyano-2-methoxycarbonyl-vinyl)-3-ethyl-4-methyl-1H-pyrrol-2-ylmethyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid benzyl ester 在 palladium on activated charcoal 氢气 作用下， 以 四氢呋喃 为溶剂， 以95%的产率得到5-[5-((E)-2-Cyano-2-methoxycarbonyl-vinyl)-3-ethyl-4-methyl-1H-pyrrol-2-ylmethyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid
  参考文献：
  名称：

  Synthesis and self-assembly of novel tetra- and hexapyrroles containing dipyrrins linked by a sulfur bridge at the β-position

  摘要：

  Novel ligands containing two dipyrrin units linked by a sulfur bridge at the beta-position have been synthesized and used to prepare double-stranded helical metal complexes. A structure was confirmed by X-ray analysis. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)01958-5
• 作为产物：
  描述：

  benzyl 5-(acetoxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate 、 (E)-2-Cyano-3-(4-ethyl-3-methyl-1H-pyrrol-2-yl)-acrylic acid methyl ester 在 对甲苯磺酸 、 溶剂黄146 作用下， 以64%的产率得到5-[5-((E)-2-Cyano-2-methoxycarbonyl-vinyl)-3-ethyl-4-methyl-1H-pyrrol-2-ylmethyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid benzyl ester
  参考文献：
  名称：

  Synthesis and self-assembly of novel tetra- and hexapyrroles containing dipyrrins linked by a sulfur bridge at the β-position

  摘要：

  Novel ligands containing two dipyrrin units linked by a sulfur bridge at the beta-position have been synthesized and used to prepare double-stranded helical metal complexes. A structure was confirmed by X-ray analysis. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)01958-5

文献信息

• Synthesis and self-assembly of novel tetra- and hexapyrroles containing dipyrrins linked by a sulfur bridge at the β-position
  作者：Qingqi Chen、Yongjun Zhang、David Dolphin

  DOI：10.1016/s0040-4039(02)01958-5

  日期：2002.11

  Novel ligands containing two dipyrrin units linked by a sulfur bridge at the beta-position have been synthesized and used to prepare double-stranded helical metal complexes. A structure was confirmed by X-ray analysis. (C) 2002 Elsevier Science Ltd. All rights reserved.