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

• ChemBase编号: 199540
• 分子式: C33H24O7
• 平均质量: 532.53946
• 单一同位素质量: 532.15220311
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(cc3)OC)/O2)cc1
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(C)oc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C33H24O7/c1-20-31(27-17-24(13-15-28(27)38-20)37-19-22-6-4-3-5-7-22)33(35)39-25-12-14-26-29(18-25)40-30(32(26)34)16-21-8-10-23(36-2)11-9-21/h3-18H,19H2,1-2H3/b30-16-
• InChIKey: NLIQGUOTIHEQFR-UHBFCERESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255450
• PubChem CID: 1803842

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.631525
• LogD (pH = 7.4): 6.631525
• Log P: 6.631525
• 摩尔折射率: 150.379 cm^3
• 极化性: 58.1955 Å^3
• 极化表面积: 84.2 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