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

• ChemBase编号: 201726
• 分子式: C24H19BrO5
• 平均质量: 467.30866
• 单一同位素质量: 466.04158571
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(Br)cc1)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccc(cc1)Br
• InChI: InChI=1S/C24H19BrO5/c1-27-20-10-5-16(11-22(20)28-2)12-23-24(26)19-9-8-18(13-21(19)30-23)29-14-15-3-6-17(25)7-4-15/h3-13H,14H2,1-2H3/b23-12-
• InChIKey: NBSJEUCVIKCYDT-FMCGGJTJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257636
• PubChem CID: 1180299

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2224865
• LogD (pH = 7.4): 5.2224865
• Log P: 5.2224865
• 摩尔折射率: 118.6713 cm^3
• 极化性: 45.143112 Å^3
• 极化表面积: 53.99 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