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

• ChemBase编号: 200770
• 分子式: C25H22O6
• 平均质量: 418.43858
• 单一同位素质量: 418.14163842
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)/C2=O
• InChI: InChI=1S/C25H22O6/c1-27-18-6-4-16(5-7-18)15-30-20-8-10-21-23(14-20)31-24(25(21)26)13-17-12-19(28-2)9-11-22(17)29-3/h4-14H,15H2,1-3H3/b24-13-
• InChIKey: KCVWJDPGUYZGCF-CFRMEGHHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256680
• PubChem CID: 1805497

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2960625
• LogD (pH = 7.4): 4.2960625
• Log P: 4.2960625
• 摩尔折射率: 117.5117 cm^3
• 极化性: 44.92993 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds