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

• ChemBase编号: 199443
• 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)c1c(OC)cccc1)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H20O7/c1-28-19-7-5-4-6-18(19)25(27)31-16-9-10-17-21(14-16)32-23(24(17)26)13-15-8-11-20(29-2)22(12-15)30-3/h4-14H,1-3H3/b23-13-
• InChIKey: PKWJGRFACKAJIH-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 2-methoxybenzoate
• IUPAC传统名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 2-methoxybenzoate

登记号

• PubChem SID: 164255353
• PubChem CID: 1755428

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: 44.98988 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