5-(5-(4-ethylphenyl)-1H-1,2,3-triazol-4-yl)-4'-fluoro-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one | 1312797-74-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 5-(5-(4-ethylphenyl)-1H-1,2,3-triazol-4-yl)-4'-fluoro-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one
• CAS: 1312797-74-2
• 化学式: C₂₂H₂₀FN₃O
• 分子量: 361.419
• InChiKey: HUKLYMIDFMNRAB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  27.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  58.64
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  5-(4-氟苯基)环己烷-1,3-二酮 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 sodium azide 、 溴 、 三乙胺 、 三苯基膦 作用下， 以 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 1.0h， 生成 5-(5-(4-ethylphenyl)-1H-1,2,3-triazol-4-yl)-4'-fluoro-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one
  参考文献：
  名称：

  Design, Synthesis, and Diversification of 3,5-Substituted Enone Library

  摘要：

  This paper describes the synthesis of a 300 member library of 3,5-substituted enones. The synthesis starts with 6 different bromoenones that are accessed from the corresponding 1,3 diones. These bromides are then diversified by Suzuki coupling with a variety of aromatic and vinyl boronic acids. Additionally a small series of triazoles was synthesized by a Sonogashira coupling reaction dipolar cycloacklition sequence. The library was analyzed by principal component analysis to examine its diversity.

  DOI：

  10.1021/co200070m

文献信息

• Design, Synthesis, and Diversification of 3,5-Substituted Enone Library
  作者：Juhienah Khalaf、Maria E. Estrella-Jimenez、Matthew J. Shashack、Sharangdhar S. Phatak、Shuxing Zhang、Scott R. Gilbertson

  DOI：10.1021/co200070m

  日期：2011.7.11

  This paper describes the synthesis of a 300 member library of 3,5-substituted enones. The synthesis starts with 6 different bromoenones that are accessed from the corresponding 1,3 diones. These bromides are then diversified by Suzuki coupling with a variety of aromatic and vinyl boronic acids. Additionally a small series of triazoles was synthesized by a Sonogashira coupling reaction dipolar cycloacklition sequence. The library was analyzed by principal component analysis to examine its diversity.