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

• ChemBase编号: 201798
• 分子式: C22H16O7
• 平均质量: 392.35824
• 单一同位素质量: 392.08960285
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C22H16O7/c1-25-14-6-5-13(18(11-14)26-2)10-20-21(23)16-8-7-15(12-19(16)29-20)28-22(24)17-4-3-9-27-17/h3-12H,1-2H3/b20-10-
• InChIKey: JOAFNZMYXXYCIF-JMIUGGIZSA-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 furan-2-carboxylate
• IUPAC传统名: (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl furan-2-carboxylate

登记号

• PubChem SID: 164257708
• PubChem CID: 1762202

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6086137
• LogD (pH = 7.4): 3.6086137
• Log P: 3.6086137
• 摩尔折射率: 104.1665 cm^3
• 极化性: 39.374794 Å^3
• 极化表面积: 84.2 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