HCID50139

Trioxifene

[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

C30H31NO3453.6 g/molCAS 63619-84-1

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IDENTITY

结构与身份

标准SMILES: COc1ccc(C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c3ccccc3CC2)cc1
InChIKey: IHGLINDYFMDHJG-UHFFFAOYSA-N
分子式: C30H31NO3
平均分子量: 453.6 g/mol
单同位素质量: 453.23039385

COMPUTED

结构计算性质

已同步

XLogP: 5.7
极性表面积: 38.8 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 8
重原子: 34
形式电荷: 0
复杂度: 696

ALIASES

名称与别名

共 33 条

TRIOXIFENE63619-84-1TrioxifenoTrioxifenumR0130F043HDTXSID302129973,4-dihydro-2-(p-methoxyphenyl)-1-naphthyl p-(2-(1-pyrrolidinyl)ethoxy)phenylketoneRefChem:191868DTXCID60135488LY 88571(3,4-Dihydro-2-(4-methoxyphenyl)-1-naphthalenyl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl) MethanoneMethanone, (3,4-dihydro-2-(4-methoxyphenyl)-1naphthalenyl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-Trioxifene [INN][2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanoneTrioxifeno [INN-Spanish]Trioxifenum [INN-Latin]Lilly 88571UNII-R0130F043HCHEMBL110057orb2815170

REACTIONS

参与反应

4 条

uspto-grants-2007_02 · 10.6084/m9.figshare.5104873.v1 · US07175854B2

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uspto-grants-1998_10 · 10.6084/m9.figshare.5104873.v1 · US05821253

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uspto-grants-2011_05 · 10.6084/m9.figshare.5104873.v1 · US07951398B2

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Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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