3-(4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

• ChemBase编号: 83901
• 分子式: C17H16O2
• 平均质量: 252.30774
• 单一同位素质量: 252.11502975
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H16O2/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(19-2)11-6-14/h3-12H,1-2H3
• InChIKey: IFJLNOXFRRHOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
• 别名: 3-(4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one; 4-METHOXY-4'-METHYLCHALCONE

登记号

• MDL号: MFCD00017180
• PubChem SID: 162071017
• PubChem CID: 5709372

理论计算性质

• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.22229
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2460756
• LogD (pH = 7.4): 4.2460756
• Log P: 4.2460756
• 摩尔折射率: 78.3814 cm^3
• 极化性: 29.64169 Å^3

详细说明

MP Biomedicals - 05210534

MP Biomedicals Rare Chemical collection