2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)-2-phenylacetic acid

• ChemBase编号: 191508
• 分子式: C21H18O5
• 平均质量: 350.36462
• 单一同位素质量: 350.11542368
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)O)c1ccccc1)C
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C21H18O5/c1-12-10-16(25-19(20(22)23)13-6-3-2-4-7-13)18-14-8-5-9-15(14)21(24)26-17(18)11-12/h2-4,6-7,10-11,19H,5,8-9H2,1H3,(H,22,23)
• InChIKey: IFNNROYPOKHTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)-2-phenylacetic acid
• IUPAC传统名: ({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)(phenyl)acetic acid

登记号

• PubChem SID: 164247418
• PubChem CID: 3834001

理论计算性质

• Acid pKa: 3.454346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1937902
• LogD (pH = 7.4): 0.840786
• Log P: 4.2293105
• 摩尔折射率: 94.9334 cm^3
• 极化性: 36.72546 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds