HRID1224143

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID8880

N-(2-Hydroxyethyl)acetamide

C4H9NO2

结构：N#CC(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1

HCID22767844

未命名化合物

结构：CC(=O)NCCOC(=O)C(=Nc1ccc(Cl)cc1)Oc1cccc(C(F)(F)F)c1

HCID54140014

未命名化合物

PRODUCTS

生成物

结构：CC(=O)NCCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1

HCID33584

Halofenate

C19H17ClF3NO4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5d8ee8bdc9fb4ca899e053cce8101170
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[C:22]([NH:23][CH2:24][CH2:25][OH:26])(=[O:27])[CH3:28].[CH2:66]([Cl:67])[Cl:68].[CH3:60][N:61]([CH3:62])[CH:63]=[O:64].[ClH:29].[ClH:30].[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][c:7]([O:18][CH:19]([c:10]2[cH:11][cH:12][c:13]([Cl:16])[cH:14][cH:15]2)[C:20]#[N:21])[cH:8][cH:9][cH:17]1.[F:31][C:32]([c:33]1[cH:34][c:35]([O:36][C:37]([C:38](=[O:39])[O:40][CH2:41][CH2:42][NH:43][C:44]([CH3:45])=[O:46])=[N:47][c:48]2[cH:49][cH:50][c:51]([Cl:52])[cH:53][cH:54]2)[cH:55][cH:56][cH:57]1)([F:58])[F:59].[OH2:65]>>[c:10]1([CH:37]([O:36][c:35]2[cH:34][c:33]([C:32]([F:31])([F:58])[F:59])[cH:57][cH:56][cH:55]2)[C:38](=[O:39])[O:40][CH2:41][CH2:42][NH:43][C:44]([CH3:45])=[O:46])[cH:11][cH:12][c:13]([Cl:16])[cH:14][cH:15]1