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

• ChemBase编号: 201114
• 分子式: C24H17ClO6
• 平均质量: 436.84118
• 单一同位素质量: 436.07136594
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)Cl)cc2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H17ClO6/c1-28-17-8-5-15(20(12-17)29-2)11-22-23(26)19-10-9-18(13-21(19)31-22)30-24(27)14-3-6-16(25)7-4-14/h3-13H,1-2H3/b22-11-
• InChIKey: LUROYPXYWUIEBX-JJFYIABZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257024
• PubChem CID: 1759077

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: 44.353115 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