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

• ChemBase编号: 200974
• 分子式: C26H22O7
• 平均质量: 446.44868
• 单一同位素质量: 446.13655304
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C26H22O7/c1-29-21-11-6-17(12-23(21)30-2)13-24-25(27)20-10-9-19(14-22(20)33-24)32-15-16-4-7-18(8-5-16)26(28)31-3/h4-14H,15H2,1-3H3/b24-13-
• InChIKey: CNRWTNUAKLAGSF-CFRMEGHHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256884
• PubChem CID: 1180301

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4572105
• LogD (pH = 7.4): 4.4572105
• Log P: 4.4572105
• 摩尔折射率: 123.0738 cm^3
• 极化性: 46.841526 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8
• 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