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

• ChemBase编号: 199616
• 分子式: C33H24O6
• 平均质量: 516.54006
• 单一同位素质量: 516.15728849
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(cc3)C)/O2)cc1
• Canonical SMILES: Cc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(C)oc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C33H24O6/c1-20-8-10-22(11-9-20)16-30-32(34)26-14-12-25(18-29(26)39-30)38-33(35)31-21(2)37-28-15-13-24(17-27(28)31)36-19-23-6-4-3-5-7-23/h3-18H,19H2,1-2H3/b30-16-
• InChIKey: VHELUAKOFFYJPR-UHBFCERESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255526
• PubChem CID: 1804103

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.3026175
• LogD (pH = 7.4): 7.3026175
• Log P: 7.3026175
• 摩尔折射率: 148.957 cm^3
• 极化性: 57.4525 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 7
• 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