(2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 198580
• 分子式: C30H26O6
• 平均质量: 482.52384
• 单一同位素质量: 482.17293855
• SMILES: c1(c(oc2c1cc(cc2)OCC)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(cc3)C(C)C)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C3=O)c(o2)C
• InChI: InChI=1S/C30H26O6/c1-5-33-21-11-13-25-24(15-21)28(18(4)34-25)30(32)35-22-10-12-23-26(16-22)36-27(29(23)31)14-19-6-8-20(9-7-19)17(2)3/h6-17H,5H2,1-4H3/b27-14-
• InChIKey: SAGDFPLWXOOHDM-VYYCAZPPSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: (2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164254490
• PubChem CID: 1752846

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.66654
• LogD (pH = 7.4): 6.66654
• Log P: 6.66654
• 摩尔折射率: 138.2426 cm^3
• 极化性: 53.376965 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