2-{2-hydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-5-(prop-2-en-1-yl)phenyl}benzene-1,4-diol

• ChemBase编号: 305106
• 分子式: C24H22O4
• 平均质量: 374.42908
• 单一同位素质量: 374.15180918
• SMILES: c1cc(cc(c1O)c1c(c(cc(c1)CC=C)c1cc(ccc1O)O)O)CC=C
• Canonical SMILES: C=CCc1cc(c2cc(CC=C)ccc2O)c(c(c1)c1cc(O)ccc1O)O
• InChI: InChI=1S/C24H22O4/c1-3-5-15-7-9-22(26)18(11-15)20-12-16(6-4-2)13-21(24(20)28)19-14-17(25)8-10-23(19)27/h3-4,7-14,25-28H,1-2,5-6H2
• InChIKey: XJVXXJJZOOHTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-hydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-5-(prop-2-en-1-yl)phenyl}benzene-1,4-diol
• IUPAC传统名: 2-{2-hydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-5-(prop-2-en-1-yl)phenyl}benzene-1,4-diol
• 别名: BBP01505

理论计算性质

• Acid pKa: 8.3143
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 6.2499156
• LogD (pH = 7.4): 6.200147
• Log P: 6.2505765
• 摩尔折射率: 112.8286 cm^3
• 极化性: 45.311085 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder