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

• ChemBase编号: 199367
• 分子式: C22H22O3
• 平均质量: 334.40828
• 单一同位素质量: 334.15689456
• SMILES: C\1(=C\c2ccc(cc2)CC)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CCc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C22H22O3/c1-4-16-5-7-17(8-6-16)13-21-22(23)19-10-9-18(14-20(19)25-21)24-12-11-15(2)3/h5-11,13-14H,4,12H2,1-3H3/b21-13-
• InChIKey: UQRCZGRHLUILPP-BKUYFWCQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255277
• PubChem CID: 908086

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.363839
• LogD (pH = 7.4): 5.363839
• Log P: 5.363839
• 摩尔折射率: 102.2699 cm^3
• 极化性: 38.535164 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds