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

• ChemBase编号: 198890
• 分子式: C19H16O3
• 平均质量: 292.32854
• 单一同位素质量: 292.10994437
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C19H16O3/c1-13(2)12-21-15-8-9-16-17(11-15)22-18(19(16)20)10-14-6-4-3-5-7-14/h3-11H,1,12H2,2H3/b18-10-
• InChIKey: WDTJQEMPJRFGQG-ZDLGFXPLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254800
• PubChem CID: 1803071

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.019214
• LogD (pH = 7.4): 4.019214
• Log P: 4.019214
• 摩尔折射率: 86.9542 cm^3
• 极化性: 33.08037 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