(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

• ChemBase编号: 202082
• 分子式: C31H20O6
• 平均质量: 488.4869
• 单一同位素质量: 488.12598836
• SMILES: c1(c(oc2c1cc(cc2)OC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccccc3)/O2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccccc1)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C31H20O6/c1-34-21-13-15-25-24(17-21)28(30(37-25)20-10-6-3-7-11-20)31(33)35-22-12-14-23-26(18-22)36-27(29(23)32)16-19-8-4-2-5-9-19/h2-18H,1H3/b27-16-
• InChIKey: BQCHSBBVHITHMT-YUMHPJSZSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC传统名: (2Z)-3-oxo-2-(phenylmethylidene)-1-benzofuran-6-yl 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164257992
• PubChem CID: 1763053

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.4323883
• LogD (pH = 7.4): 6.4323883
• Log P: 6.4323883
• 摩尔折射率: 139.1672 cm^3
• 极化性: 55.316555 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 6
• 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