(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate

• ChemBase编号: 201575
• 分子式: C23H18O8
• 平均质量: 422.38422
• 单一同位素质量: 422.10016754
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccco1)OC
• InChI: InChI=1S/C23H18O8/c1-26-17-12-20(28-3)19(27-2)9-13(17)10-21-22(24)15-7-6-14(11-18(15)31-21)30-23(25)16-5-4-8-29-16/h4-12H,1-3H3/b21-10-
• InChIKey: CLZXYCNPSZDVMM-FBHDLOMBSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate
• IUPAC传统名: (2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl furan-2-carboxylate

登记号

• PubChem SID: 164257485
• PubChem CID: 1760432

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4509425
• LogD (pH = 7.4): 3.4509425
• Log P: 3.4509425
• 摩尔折射率: 110.6297 cm^3
• 极化性: 41.91819 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 7
• 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