(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-methoxybenzoate

• ChemBase编号: 200677
• 分子式: C26H22O8
• 平均质量: 462.44808
• 单一同位素质量: 462.13146766
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2ccccc2OC)cc(c1OC)OC
• InChI: InChI=1S/C26H22O8/c1-29-19-8-6-5-7-18(19)26(28)33-16-9-10-17-20(14-16)34-21(24(17)27)11-15-12-22(30-2)25(32-4)23(13-15)31-3/h5-14H,1-4H3/b21-11-
• InChIKey: YMZPRGIPWIKCQV-NHDPSOOVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256587
• PubChem CID: 1758579

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2330246
• LogD (pH = 7.4): 4.2330246
• Log P: 4.2330246
• 摩尔折射率: 124.702 cm^3
• 极化性: 47.525333 Å^3
• 极化表面积: 89.52 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