(3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 305186
• 分子式: C17H14O5
• 平均质量: 298.29006
• 单一同位素质量: 298.08412355
• SMILES: c1(cc(c2c(c1)OC/C(=C\c1ccc(cc1)O)/C2=O)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1)OC/C(=C\c1ccc(cc1)O)/C2=O
• InChI: InChI=1S/C17H14O5/c1-21-13-7-14(19)16-15(8-13)22-9-11(17(16)20)6-10-2-4-12(18)5-3-10/h2-8,18-19H,9H2,1H3/b11-6+
• InChIKey: CEIWQXCJVAWOKP-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: (3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-methoxy-2H-1-benzopyran-4-one
• 别名: 5-Hydroxy-7-methoxy-3-(4- hydroxybenzylidene)chroman-4-one

登记号

• CAS号: 259653-54-8

理论计算性质

• Acid pKa: 8.535133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.250811
• LogD (pH = 7.4): 3.2202358
• Log P: 3.2512085
• 摩尔折射率: 81.6357 cm^3
• 极化性: 30.859207 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder