(2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 200913
• 分子式: C27H26O6
• 平均质量: 446.49174
• 单一同位素质量: 446.17293855
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1c(ccc(c1)C)C)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCc2cc(C)ccc2C)cc(c1OC)OC
• InChI: InChI=1S/C27H26O6/c1-16-6-7-17(2)19(10-16)15-32-20-8-9-21-22(14-20)33-23(26(21)28)11-18-12-24(29-3)27(31-5)25(13-18)30-4/h6-14H,15H2,1-5H3/b23-11-
• InChIKey: KSASGEDCUMBJKG-KSEXSDGBSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164256823
• PubChem CID: 1805947

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.322905
• LogD (pH = 7.4): 5.322905
• Log P: 5.322905
• 摩尔折射率: 127.5941 cm^3
• 极化性: 48.460236 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 7
• 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