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2-(5-cyano-2-hydroxy-3-propylphenyl)-7-propylbenzofuran-5-carbonitrile | 1449697-05-5

中文名称
——
中文别名
——
英文名称
2-(5-cyano-2-hydroxy-3-propylphenyl)-7-propylbenzofuran-5-carbonitrile
英文别名
2-(5-Cyano-2-hydroxy-3-propylphenyl)-7-propyl-1-benzofuran-5-carbonitrile;2-(5-cyano-2-hydroxy-3-propylphenyl)-7-propyl-1-benzofuran-5-carbonitrile
2-(5-cyano-2-hydroxy-3-propylphenyl)-7-propylbenzofuran-5-carbonitrile化学式
CAS
1449697-05-5
化学式
C22H20N2O2
mdl
——
分子量
344.413
InChiKey
NLJWLUGCTQTNNY-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    5.7
  • 重原子数:
    26
  • 可旋转键数:
    5
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.27
  • 拓扑面积:
    81
  • 氢给体数:
    1
  • 氢受体数:
    4

反应信息

  • 作为产物:
    描述:
    参考文献:
    名称:
    Exploring the Potential of Diarylacetylenediols as Hydrogen Bonding Catalysts
    摘要:
    In the course of a search for new classes of hydrogen bonding catalysts, we have examined diarylacetylenediols as potential catalysts for the Diels-Alder reaction. General and efficient methods have been developed for the preparation of these diols. Their structures were systematically modified, and increased activity was observed for those possessing an electron-withdrawing group on the aryl groups. The electron-deficient diarylacetylenediol catalysts, while more active, undergo spontaneous cyclization to the corresponding benzo[b]furans. A mechanism is postulated to explain this facile transformation. Computational studies performed on 2-ethynylphenol help to explain the effect of the alkyne on the conformation and hydrogen bond donating ability of the adjacent OH group. Finally, the crystal structure of one of the diols is reported, and it displays an intricate network of intermolecular hydrogen bonds.
    DOI:
    10.1021/jo400926n
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文献信息

  • Exploring the Potential of Diarylacetylenediols as Hydrogen Bonding Catalysts
    作者:Yunus E. Türkmen、Viresh H. Rawal
    DOI:10.1021/jo400926n
    日期:2013.9.6
    In the course of a search for new classes of hydrogen bonding catalysts, we have examined diarylacetylenediols as potential catalysts for the Diels-Alder reaction. General and efficient methods have been developed for the preparation of these diols. Their structures were systematically modified, and increased activity was observed for those possessing an electron-withdrawing group on the aryl groups. The electron-deficient diarylacetylenediol catalysts, while more active, undergo spontaneous cyclization to the corresponding benzo[b]furans. A mechanism is postulated to explain this facile transformation. Computational studies performed on 2-ethynylphenol help to explain the effect of the alkyne on the conformation and hydrogen bond donating ability of the adjacent OH group. Finally, the crystal structure of one of the diols is reported, and it displays an intricate network of intermolecular hydrogen bonds.
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