(3E)-4-[4-(benzyloxy)-3-methoxyphenyl]-3-(ethoxycarbonyl)but-3-enoic acid

• ChemBase编号: 161818
• 分子式: C21H22O6
• 平均质量: 370.39578
• 单一同位素质量: 370.14163842
• SMILES: c1(c(ccc(c1)/C=C(\CC(=O)O)/C(=O)OCC)OCc1ccccc1)OC
• Canonical SMILES: CCOC(=O)/C(=C/c1ccc(c(c1)OC)OCc1ccccc1)/CC(=O)O
• InChI: InChI=1S/C21H22O6/c1-3-26-21(24)17(13-20(22)23)11-16-9-10-18(19(12-16)25-2)27-14-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,22,23)/b17-11+
• InChIKey: KEXQZIIRCUEJNR-GZTJUZNOSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-4-[4-(benzyloxy)-3-methoxyphenyl]-3-(ethoxycarbonyl)but-3-enoic acid
• IUPAC传统名: (3E)-4-[4-(benzyloxy)-3-methoxyphenyl]-3-(ethoxycarbonyl)but-3-enoic acid
• 别名: [[3-Methoxy-4-(phenylmethoxy)phenyl]methylene]butanedioic Acid Ethyl Ester; [[4-Benzyloxy-3-methoxyphenyl]methylene]butanedioic Acid Ethyl Ester

登记号

• PubChem SID: 162255953
• PubChem CID: 71313897

理论计算性质

• Acid pKa: 3.7528694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0534039
• LogD (pH = 7.4): 0.51773524
• Log P: 3.8011296
• 摩尔折射率: 100.7401 cm^3
• 极化性: 38.963367 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - B286595

Intermediate in the preparation of a lignan (phenylpropanoid) with significant estrogenic activity.