2-methoxy-4-(prop-2-en-1-yl)phenyl 1-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate

• ChemBase编号: 187473
• 分子式: C25H18O6
• 平均质量: 414.40682
• 单一同位素质量: 414.1103383
• SMILES: c12C(=O)c3c(C(=O)c1ccc(c2O)C(=O)Oc1c(cc(cc1)CC=C)OC)cccc3
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OC(=O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C25H18O6/c1-3-6-14-9-12-19(20(13-14)30-2)31-25(29)18-11-10-17-21(24(18)28)23(27)16-8-5-4-7-15(16)22(17)26/h3-5,7-13,28H,1,6H2,2H3
• InChIKey: CFRODJHXEPRBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-(prop-2-en-1-yl)phenyl 1-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate
• IUPAC传统名: 2-methoxy-4-(prop-2-en-1-yl)phenyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate

登记号

• PubChem SID: 164243383
• PubChem CID: 3796829

理论计算性质

• Acid pKa: 9.700686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.5174484
• LogD (pH = 7.4): 6.5153303
• Log P: 6.5174756
• 摩尔折射率: 115.6853 cm^3
• 极化性: 43.862797 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds