methyl 4-({[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate

• ChemBase编号: 200565
• 分子式: C27H24O8
• 平均质量: 476.47466
• 单一同位素质量: 476.14711773
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccc(cc1)C(=O)OC)OC
• InChI: InChI=1S/C27H24O8/c1-30-21-14-24(32-3)23(31-2)11-18(21)12-25-26(28)20-10-9-19(13-22(20)35-25)34-15-16-5-7-17(8-6-16)27(29)33-4/h5-14H,15H2,1-4H3/b25-12-
• InChIKey: VQXYBGNWJDCMLD-ROTLSHHCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate
• IUPAC传统名: methyl 4-({[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}methyl)benzoate

登记号

• PubChem SID: 164256475
• PubChem CID: 1758188

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2995396
• LogD (pH = 7.4): 4.2995396
• Log P: 4.2995396
• 摩尔折射率: 129.537 cm^3
• 极化性: 49.374336 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds