(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

• ChemBase编号: 201462
• 分子式: C26H22O7
• 平均质量: 446.44868
• 单一同位素质量: 446.13655304
• SMILES: C\1(=C\c2c(C)cccc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1C)/C2=O
• InChI: InChI=1S/C26H22O7/c1-15-7-5-6-8-16(15)11-21-24(27)19-10-9-18(14-20(19)33-21)32-26(28)17-12-22(29-2)25(31-4)23(13-17)30-3/h5-14H,1-4H3/b21-11-
• InChIKey: VGPSBIYHUCLHAJ-NHDPSOOVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257372
• PubChem CID: 1760027

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.904117
• LogD (pH = 7.4): 4.904117
• Log P: 4.904117
• 摩尔折射率: 123.28 cm^3
• 极化性: 46.752575 Å^3
• 极化表面积: 80.29 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