6-chloro-7-(2,4-dioxopentan-3-yl)-3-(4-methylbenzoyl)-4,5-dihydro-1-benzofuran-4,5-dione

• ChemBase编号: 200053
• 分子式: C21H15ClO6
• 平均质量: 398.7932
• 单一同位素质量: 398.05571588
• SMILES: c12c(C(=C(C(=O)C2=O)Cl)C(C(=O)C)C(=O)C)occ1C(=O)c1ccc(cc1)C
• Canonical SMILES: CC(=O)C(C1=C(Cl)C(=O)C(=O)c2c1occ2C(=O)c1ccc(cc1)C)C(=O)C
• InChI: InChI=1S/C21H15ClO6/c1-9-4-6-12(7-5-9)18(25)13-8-28-21-15(13)19(26)20(27)17(22)16(21)14(10(2)23)11(3)24/h4-8,14H,1-3H3
• InChIKey: LWFJKTIZHZPQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-7-(2,4-dioxopentan-3-yl)-3-(4-methylbenzoyl)-4,5-dihydro-1-benzofuran-4,5-dione
• IUPAC传统名: 6-chloro-7-(2,4-dioxopentan-3-yl)-3-(4-methylbenzoyl)-1-benzofuran-4,5-dione

登记号

• PubChem SID: 164255963
• PubChem CID: 3761438

理论计算性质

• Acid pKa: 8.634534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4456081
• LogD (pH = 7.4): 3.4215276
• Log P: 3.445924
• 摩尔折射率: 102.9062 cm^3
• 极化性: 38.49754 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5
• 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