3-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-4-ethoxy-4-oxobutanoic acid

• ChemBase编号: 161817
• 分子式: C21H24O6
• 平均质量: 372.41166
• 单一同位素质量: 372.15728849
• SMILES: c1(c(ccc(c1)CC(CC(=O)O)C(=O)OCC)OCc1ccccc1)OC
• Canonical SMILES: CCOC(=O)C(Cc1ccc(c(c1)OC)OCc1ccccc1)CC(=O)O
• InChI: InChI=1S/C21H24O6/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/h4-10,12,17H,3,11,13-14H2,1-2H3,(H,22,23)
• InChIKey: ADQVNRCQCQMPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-4-ethoxy-4-oxobutanoic acid
• IUPAC传统名: 3-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-4-ethoxy-4-oxobutanoic acid
• 别名: [[3-Methoxy-4-(phenylmethoxy)phenyl]methyl]butanedioic Acid Ethyl Ester; [[4-Benzyloxy-3-methoxyphenyl]methyl]butanedioic Acid Ethyl Ester

登记号

• PubChem SID: 162255952
• PubChem CID: 71313896

理论计算性质

• Acid pKa: 3.8864799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.015979
• LogD (pH = 7.4): 0.41418478
• Log P: 3.6347086
• 摩尔折射率: 99.8642 cm^3
• 极化性: 39.13745 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Tetrahydrofuran
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - B286585

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