(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-methylbenzoate

• ChemBase编号: 209041
• 分子式: C27H20O5
• 平均质量: 424.4447
• 单一同位素质量: 424.13107374
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)C)cc2
• Canonical SMILES: Cc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C27H20O5/c1-16-7-9-18(10-8-16)27(29)31-21-11-12-22-24(15-21)32-25(26(22)28)14-20-13-19-5-3-4-6-23(19)30-17(20)2/h3-15,17H,1-2H3/b25-14-
• InChIKey: IGQOEVRXKFJAQC-QFEZKATASA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-methylbenzoate
• IUPAC传统名: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl 4-methylbenzoate

登记号

• PubChem SID: 164264951
• PubChem CID: 6216695

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.644418
• LogD (pH = 7.4): 5.644418
• Log P: 5.644418
• 摩尔折射率: 122.8864 cm^3
• 极化性: 46.259556 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 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