4-(benzyloxy)-3,5-difluorobenzonitrile | 935527-22-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-(benzyloxy)-3,5-difluorobenzonitrile
• 英文别名: 4-Benzyloxy-3,5-difluorobenzonitrile；3,5-difluoro-4-phenylmethoxybenzonitrile
• CAS: 935527-22-3
• 化学式: C₁₄H₉F₂NO
• 分子量: 245.228
• InChiKey: QWXXHAAELRDMNA-UHFFFAOYSA-N

物化性质

• 沸点：
  374.3±37.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(benzyloxy)-3,5-difluorobenzonitrile 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 3.0h， 生成 ethyl 3-(1-(N-(4-(benzyloxy)-3,5-difluorobenzyl)formamido)-2-(tert-butylamino)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate
  参考文献：
  名称：

  Hitting on the move: Targeting intrinsically disordered protein states of the MDM2-p53 interaction

  摘要：

  Intrinsically disordered proteins are an emerging class of proteins without a folded structure and currently disorder-based drug targeting remains a challenge. p53 is the principal regulator of cell division and growth whereas MDM2 consists its main negative regulator. The MDM2-p53 recognition is a dynamic and multistage process that amongst other, employs the dissociation of a transient alpha-helical N-terminal "lid" segment of MDM2 from the proximity of the p53-complementary interface. Several small molecule inhibitors have been reported to inhibit the formation of the p53-MDM2 complex with the vast majority mimicking the p53 residues Phe19, Trp23 and Leu26. Recently, we have described the transit from the 3-point to 4-point pharmacophore model stabilizing this intrinsically disordered N-terminus by increasing the binding affinity by a factor of 3. Therefore, we performed a thorough SAR analysis, including chiral separation of key compound which was evaluated by FP and 2D NMR. Finally, p53-specific anti-cancer activity towards p53-wild-type cancer cells was observed for several representative compounds. (C) 2019 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2019.111588
• 作为产物：
  描述：

  3,4,5-三氟苯腈 、 苯甲醇 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 4-(benzyloxy)-3,5-difluorobenzonitrile
  参考文献：
  名称：

  WO2007/49728

  摘要：

  公开号：

文献信息

• Amide Compounds and Their Use
  申请人：Komori Takashi

  公开号：US20080319080A1

  公开（公告）日：2008-12-25

  Since an amide compound represented by the formula (1) is effective for controlling plant diseases, it is useful as an effective ingredient of a composition for controlling plant diseases.

  由于公式（1）所代表的酰胺化合物对于控制植物病害有效，因此它作为控制植物病害组成物的有效成分是有用的。
• AMIDE COMPOUND AND USE THEREOF FOR CONTROLLING PLANT DISEASES
  申请人：Komori Takashi

  公开号：US20100105647A1

  公开（公告）日：2010-04-29

  Disclosed is an amide compound represented by the following formula (1). (1) (In the formula, X 1 represents a fluorine atom or a methoxy group; X 2 represents a hydrogen atom, a halogen atom, a C 1 -C 4 alkyl group or the like; Z represents an oxygen atom or a sulfur atom; and A represents an A 1 -CR 6 R 7 R 8 group, an A 2 -Cy 1 group or an A 3 -Cy 2 group, wherein A 1 represents a CH 2 group or the like, A 2 represents a single bond, a CH 2 group or the like, Cy 1 represents a C 3 -C 6 cycloalkyl group substituted with a C 1 -C 6 alkoxy group or the like, Cy 2 represents a C 3 -C 6 cycloalkyl group which may be substituted with at least one halogen atom or the like, R 6 and R 7 independently represent a C 1 -C 4 alkyl group, and R 8 represents a halogen atom, a hydroxyl group or the like.) The amide compound has excellent plant disease controlling activity.

  本发明涉及一种由以下式（1）表示的酰胺化合物。（1）（在该式中，X1表示氟原子或甲氧基；X2表示氢原子，卤素原子，C1-C4烷基或类似物；Z表示氧原子或硫原子；A表示A1-CR6R7R8基团，A2-Cy1基团或A3-Cy2基团，其中A1表示CH2基团或类似物，A2表示单键， 基团或类似物，Cy1表示C3-C6环烷基取代的C1-C6烷氧基或类似物，Cy2表示C3-C6环烷基，可以用至少一个卤素原子或类似物取代，R6和R7独立地表示C1-C4烷基，R8表示卤素原子，羟基或类似物。）该酰胺化合物具有出色的植物病害控制活性。
• Amide compounds and their use
  申请人：Sumitomo Chemical Company, Limited

  公开号：US07902400B2

  公开（公告）日：2011-03-08

  Since an amide compound represented by the formula (1) is effectiveness for controlling plant diseases, it is useful as an effective ingredient of a composition for controlling plant diseases.

  由于式（1）所表示的酰胺化合物对于控制植物病害具有效果，因此它作为控制植物病害的组合物中的有效成分是有用的。
• Amide compound and use thereof for controlling plant diseases
  申请人：Sumitomo Chemical Company, Limited

  公开号：US08003699B2

  公开（公告）日：2011-08-23

  Disclosed is an amide compound represented by the following formula (1). (1) (In the formula, X1 represents a fluorine atom or a methoxy group; X2 represents a hydrogen atom, a halogen atom, a C1-C4 alkyl group or the like; Z represents an oxygen atom or a sulfur atom; and A represents an A1-CR6R7R8 group, an A2-Cy1 group or an A3-Cy2 group, wherein A1 represents a CH2 group or the like, A2 represents a single bond, a CH2 group or the like, Cy1 represents a C3-C6 cycloalkyl group substituted with a C1-C6 alkoxy group or the like, Cy2 represents a C3-C6 cycloalkyl group which may be substituted with at least one halogen atom or the like, R6 and R7 independently represent a C1-C4 alkyl group, and R8 represents a halogen atom, a hydroxyl group or the like.) The amide compound has excellent plant disease controlling activity.

  本发明涉及一种由以下式（1）表示的酰胺化合物。（1）（在式中，X1代表氟原子或甲氧基；X2代表氢原子、卤素原子、C1-C4烷基或类似物；Z代表氧原子或硫原子；A代表A1-CR6R7R8基团、A2-Cy1基团或A3-Cy2基团，其中A1代表CH2基团或类似物，A2代表单键、 基团或类似物，Cy1代表C3-C6环烷基，其被C1-C6烷氧基或类似物取代，Cy2代表C3-C6环烷基，可能被至少一个卤素原子或类似物取代，R6和R7独立地代表C1-C4烷基，R8代表卤素原子、羟基或类似物。）该酰胺化合物具有优异的植物病害控制活性。
• Amide Compounds and their Use
  申请人：Komori Takashi

  公开号：US20090131531A1

  公开（公告）日：2009-05-21

  Since an amide compound represented by the formula (1) is effectiveness for controlling plant diseases, it is useful as an effective ingredient of a composition for controlling plant diseases.

  由于式（1）所代表的酰胺化合物对于控制植物病害有效，因此它作为控制植物病害组合物的有效成分是有用的。