(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-methoxybenzoate

• ChemBase编号: 200037
• 分子式: C25H20O7
• 平均质量: 432.4221
• 单一同位素质量: 432.12090298
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C25H20O7/c1-28-17-7-5-16(6-8-17)25(27)31-18-9-10-19-21(14-18)32-23(24(19)26)13-15-4-11-20(29-2)22(12-15)30-3/h4-14H,1-3H3/b23-13-
• InChIKey: XGOFJASEJDUOLV-QRVIBDJDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255947
• PubChem CID: 1804800

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.390696
• LogD (pH = 7.4): 4.390696
• Log P: 4.390696
• 摩尔折射率: 118.2388 cm^3
• 极化性: 44.987175 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 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