(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase编号: 199984
• 分子式: C25H18O8
• 平均质量: 446.40562
• 单一同位素质量: 446.10016754
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: COc1cccc(c1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H18O8/c1-28-19-5-3-4-14(24(19)29-2)10-22-23(26)17-8-7-16(12-20(17)33-22)32-25(27)15-6-9-18-21(11-15)31-13-30-18/h3-12H,13H2,1-2H3/b22-10-
• InChIKey: HCEYTBGUFZZWOD-YVNNLAQVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC传统名: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

登记号

• PubChem SID: 164255894
• PubChem CID: 1804597

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.171601
• LogD (pH = 7.4): 4.171601
• Log P: 4.171601
• 摩尔折射率: 117.5425 cm^3
• 极化性: 44.967216 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6
• 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