3,3'-[o-phenylenebis(methyleneoxy)]bis(6-chloroflavone)

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: 3,3'-[o-phenylenebis(methyleneoxy)]bis(6-chloroflavone)
• 英文别名: Bis(6-chloroflavanone-3-yloxy)-o-xylene；6-chloro-3-[[2-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]phenyl]methoxy]-2-phenylchromen-4-one
• 化学式: C₃₈H₂₄Cl₂O₆
• 分子量: 647.511
• InChiKey: BGVXFPGSLIVHDF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9
• 重原子数：
  46
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  71.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  6-chloro-3-hydroxy-2-phenyl-4-oxo-4H-1-benzopyran 、 1,2-二(溴甲基)苯 在 四丁基碘化铵 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 4.0h， 生成 3,3'-[o-phenylenebis(methyleneoxy)]bis(6-chloroflavone)
  参考文献：
  名称：

  3,3′-[o-Phenylenebis(methyleneoxy)]bis(6-chloroflavone) and 3,3′-propylenedioxybis[6-chloro-2-(2-furyl)-4H-1-benzopyran-4-one]

  摘要：

  The title compound 3,3'-[o-phenylenebis(methyleneoxy)]bis( 6-chloroflavone), C38H24Cl2O6, (I), crystallizes in the monoclinic space group C2/c, with the molecules lying across twofold rotation axes so that there is half a molecule in the asymmetric unit, while the other title compound, 3,3'-propylenedioxybis[ 6-chloro-2-(2-furyl)-4H-1-benzopyran-4-one], C29H18Cl2O8, (II), crystallizes in monoclinic space group P2(1)/n with one molecule in the asymmetric unit. In both compounds, the benzopyran moiety is nearly planar, with dihedral angles between the two fused rings of 1.43 (8)degrees in (I), and 2.54 (7) and 3.00 (6)degrees with respect to the benzopyran moieties in the two halves of ( II). The furan rings are twisted by 8.3 (1) and 8.4 (1)degrees in the two halves of (II). In both compounds, the molecular structure is stabilized by intramolecular C-H...O hydrogen bonds, while the crystal packing is stabilized by C-H...Cl and C-H...O intermolecular hydrogen bonds in (I) and (II), respectively.

  DOI：

  10.1107/s0108270103002361

文献信息

• 3,3′-[<i>o</i>-Phenylenebis(methyleneoxy)]bis(6-chloroflavone) and 3,3′-propylenedioxybis[6-chloro-2-(2-furyl)-4<i>H</i>-1-benzopyran-4-one]
  作者：S. Thinagar、D. Velmurugan、S. Shanmuga Sundara Raj、Hoong-Kun Fun、S. C. Gupta、H. Merazig、S. Bouacida

  DOI：10.1107/s0108270103002361

  日期：2003.4.15

  The title compound 3,3'-[o-phenylenebis(methyleneoxy)]bis( 6-chloroflavone), C38H24Cl2O6, (I), crystallizes in the monoclinic space group C2/c, with the molecules lying across twofold rotation axes so that there is half a molecule in the asymmetric unit, while the other title compound, 3,3'-propylenedioxybis[ 6-chloro-2-(2-furyl)-4H-1-benzopyran-4-one], C29H18Cl2O8, (II), crystallizes in monoclinic space group P2(1)/n with one molecule in the asymmetric unit. In both compounds, the benzopyran moiety is nearly planar, with dihedral angles between the two fused rings of 1.43 (8)degrees in (I), and 2.54 (7) and 3.00 (6)degrees with respect to the benzopyran moieties in the two halves of ( II). The furan rings are twisted by 8.3 (1) and 8.4 (1)degrees in the two halves of (II). In both compounds, the molecular structure is stabilized by intramolecular C-H...O hydrogen bonds, while the crystal packing is stabilized by C-H...Cl and C-H...O intermolecular hydrogen bonds in (I) and (II), respectively.