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

• ChemBase编号: 201955
• 分子式: C34H26O6
• 平均质量: 530.56664
• 单一同位素质量: 530.17293855
• SMILES: c1(c(oc2c1cc(cc2)OC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(cc3)C(C)C)/O2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C34H26O6/c1-20(2)22-11-9-21(10-12-22)17-30-32(35)26-15-13-25(19-29(26)39-30)38-34(36)31-27-18-24(37-3)14-16-28(27)40-33(31)23-7-5-4-6-8-23/h4-20H,1-3H3/b30-17-
• InChIKey: FFNRCVQFUBZHFM-LQNQUEJISA-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-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC传统名: (2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164257865
• PubChem CID: 1762627

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.6773977
• LogD (pH = 7.4): 7.6773977
• Log P: 7.6773977
• 摩尔折射率: 153.358 cm^3
• 极化性: 60.77195 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