(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-6-[(4-ethenylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 199866
• 分子式: C26H22O5
• 平均质量: 414.44988
• 单一同位素质量: 414.1467238
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(C=C)cc1)cc2
• Canonical SMILES: COc1ccc(c(c1)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C26H22O5/c1-4-17-5-7-18(8-6-17)16-30-21-11-12-22-24(15-21)31-25(26(22)27)13-19-9-10-20(28-2)14-23(19)29-3/h4-15H,1,16H2,2-3H3/b25-13-
• InChIKey: SCUMTXZNMISNOR-MXAYSNPKSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-6-[(4-ethenylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-6-[(4-ethenylphenyl)methoxy]-1-benzofuran-3-one

登记号

• PubChem SID: 164255776
• PubChem CID: 1756477

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.190436
• LogD (pH = 7.4): 5.190436
• Log P: 5.190436
• 摩尔折射率: 120.7348 cm^3
• 极化性: 45.929142 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds