3-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase编号: 84684
• 分子式: C18H18O4
• 平均质量: 298.33312
• 单一同位素质量: 298.12050906
• SMILES: O=C(c1ccc(cc1)OC)/C=C/c1ccc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H18O4/c1-20-15-8-6-14(7-9-15)16(19)10-4-13-5-11-17(21-2)18(12-13)22-3/h4-12H,1-3H3
• InChIKey: OOINNLCMWQHXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one; (2E)-3-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one; (2E)-3-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• 别名: 3,4,4'-TRIMETHOXY CHALCONE; 3-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00048043
• PubChem SID: 162071800
• PubChem CID: 5712095

理论计算性质

• Acid pKa: 17.12261
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4173114
• LogD (pH = 7.4): 3.4173114
• Log P: 3.4173114
• 摩尔折射率: 86.2666 cm^3
• 极化性: 32.880947 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 6
• 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

详细说明

MP Biomedicals - 05225763

MP Biomedicals Rare Chemical collection