methyl (2E)-3-[4-(benzyloxy)phenyl]prop-2-enoate

• ChemBase编号: 173356
• 分子式: C17H16O3
• 平均质量: 268.30714
• 单一同位素质量: 268.10994437
• SMILES: c1cc(ccc1/C=C/C(=O)OC)OCc1ccccc1
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H16O3/c1-19-17(18)12-9-14-7-10-16(11-8-14)20-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3/b12-9+
• InChIKey: XQOAFLYGJKNOAR-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2E)-3-[4-(benzyloxy)phenyl]prop-2-enoate
• IUPAC传统名: methyl (2E)-3-[4-(benzyloxy)phenyl]prop-2-enoate
• 别名: (2E)-3-[4-(Phenylmethoxy)phenyl]-2-propenoic Acid Methyl Ester; Methyl 4-Benzyloxy Cinnamate

登记号

• CAS号: 84184-51-0
• PubChem SID: 164229266
• PubChem CID: 5705500

理论计算性质

• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0821157
• LogD (pH = 7.4): 4.0821157
• Log P: 4.0821157
• 摩尔折射率: 78.9048 cm^3
• 极化性: 30.402933 Å^3

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - M288940

Cinnamic acid derivative used in structure-antifungal activity relationship study against Aspergillus flavus, Aspergillus terreus, and Aspergillus niger. An antifungal agent.

参考文献

• Bisagno, F., et al.: J. Agric. Food Chem., 55, 10645 (2007)