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

• ChemBase编号: 199346
• 分子式: C20H18O3
• 平均质量: 306.35512
• 单一同位素质量: 306.12559444
• SMILES: C\1(=C\c2c(C)cccc2)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\c1ccccc1C)/C2=O
• InChI: InChI=1S/C20H18O3/c1-13(2)12-22-16-8-9-17-18(11-16)23-19(20(17)21)10-15-7-5-4-6-14(15)3/h4-11H,1,12H2,2-3H3/b19-10-
• InChIKey: KGVAMRRQMQJCNG-GRSHGNNSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255256
• PubChem CID: 908077

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5326357
• LogD (pH = 7.4): 4.5326357
• Log P: 4.5326357
• 摩尔折射率: 91.9954 cm^3
• 极化性: 34.84652 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 4
• 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