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

• ChemBase编号: 200446
• 分子式: C29H28O7
• 平均质量: 488.52842
• 单一同位素质量: 488.18350324
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccc(C(C)(C)C)cc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2ccc(cc2)C(C)(C)C)cc(c1OC)OC
• InChI: InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3/b23-13-
• InChIKey: POXCDQNGAHXIEU-QRVIBDJDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256356
• PubChem CID: 1757893

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.9357524
• LogD (pH = 7.4): 5.9357524
• Log P: 5.9357524
• 摩尔折射率: 136.9047 cm^3
• 极化性: 52.266144 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8
• 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