(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 200623
• 分子式: C21H20O3
• 平均质量: 320.3817
• 单一同位素质量: 320.1412445
• SMILES: C\1(=C\c2ccc(cc2)CC)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CCc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C21H20O3/c1-4-15-5-7-16(8-6-15)11-20-21(22)18-10-9-17(12-19(18)24-20)23-13-14(2)3/h5-12H,2,4,13H2,1,3H3/b20-11-
• InChIKey: BIFVXGZDAHPEGI-JAIQZWGSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(4-ethylphenyl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-[(4-ethylphenyl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

登记号

• PubChem SID: 164256533
• PubChem CID: 1758381

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9772043
• LogD (pH = 7.4): 4.9772043
• Log P: 4.9772043
• 摩尔折射率: 96.5964 cm^3
• 极化性: 36.69005 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds