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

• ChemBase编号: 198710
• 分子式: C24H17ClO6
• 平均质量: 436.84118
• 单一同位素质量: 436.07136594
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1c(Cl)cccc1)cc2
• Canonical SMILES: COc1ccc(c(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1Cl)OC
• InChI: InChI=1S/C24H17ClO6/c1-28-15-8-10-20(29-2)14(11-15)12-22-23(26)18-9-7-16(13-21(18)31-22)30-24(27)17-5-3-4-6-19(17)25/h3-13H,1-2H3/b22-12-
• InChIKey: KNBMYWVAPSSGIJ-UUYOSTAYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254620
• PubChem CID: 1753257

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.152412
• LogD (pH = 7.4): 5.152412
• Log P: 5.152412
• 摩尔折射率: 116.5804 cm^3
• 极化性: 44.36771 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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