(2Z)-6-hydroxy-4-methyl-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 216235
• 分子式: C16H12O3
• 平均质量: 252.26468
• 单一同位素质量: 252.07864424
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(cc2C)O
• Canonical SMILES: Oc1cc2O/C(=C\c3ccccc3)/C(=O)c2c(c1)C
• InChI: InChI=1S/C16H12O3/c1-10-7-12(17)9-13-15(10)16(18)14(19-13)8-11-5-3-2-4-6-11/h2-9,17H,1H3/b14-8-
• InChIKey: IVERTRYIRDWYOU-ZSOIEALJSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-4-methyl-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-4-methyl-2-(phenylmethylidene)-1-benzofuran-3-one

登记号

• PubChem SID: 164272145
• PubChem CID: 8015936

理论计算性质

• Acid pKa: 7.776778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4098563
• LogD (pH = 7.4): 3.2611163
• Log P: 3.4121304
• 摩尔折射率: 74.0684 cm^3
• 极化性: 27.638294 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 1
• 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