Acetonitrile → 2-{4-[2,2-Dimethyl-5-(4-trifluoromethoxy-phenyl)-pent-4-ynyloxy]-2-methyl-phenoxy}-2-methyl-propionic acid ethyl ester

HRID 1569098Notes

Reaction equation

HRID 1569098 reaction equation
[C:20]([c:21]1[cH:22][cH:23][cH:24][c:25]([C:26]([CH3:27])([CH3:28])[CH3:29])[n:30]1)([CH3:31])([CH3:32])[CH3:33].[C:66](=[O:67])([O-:68])[O-:69].[CH2:49]([CH3:50])[O:51][C:52]([C:53]([CH3:54])([CH3:55])[O:56][c:57]1[c:58]([CH3:64])[cH:59][c:60]([OH:63])[cH:61][cH:62]1)=[O:65].[CH3:1][C:2]([CH2:3][OH:4])([CH2:5][C:6]#[C:7][c:8]1[cH:9][cH:10][c:11]([O:14][C:15]([F:16])([F:17])[F:18])[cH:12][cH:13]1)[CH3:19].[CH3:75][C:76]#[N:77].[Cl:72][CH2:73][Cl:74].[Cs+:70].[Cs+:71].[F:34][C:35]([S:36]([O:37][S:38]([C:39]([F:40])([F:41])[F:42])(=[O:43])=[O:44])(=[O:45])=[O:46])([F:47])[F:48]>>[CH3:1][C:2]([CH2:3][O:4][c:60]1[cH:59][c:58]([CH3:64])[c:57]([O:56][C:53]([C:52]([O:51][CH2:49][CH3:50])=[O:65])([CH3:54])[CH3:55])[cH:62][cH:61]1)([CH2:5][C:6]#[C:7][c:8]1[cH:9][cH:10][c:11]([O:14][C:15]([F:16])([F:17])[F:18])[cH:12][cH:13]1)[CH3:19]

Participants

9

Reactant 8

HCID 6342AcetonitrileHCID 6344DichloromethaneHCID 19660Carbonate IonHCID 67749Trifluoromethanesulfonic anhydrideHCID 685102,6-Di-tert-butylpyridineHCID 104967Cesium cation2×HCID 16756990Ethyl 2-(4-hydroxy-2-methylphenoxy)-2-methylpropanoateHCID 688212542,2-Dimethyl-5-(4-trifluoromethoxy-phenyl)-pent-4-yn-1-ol

Product 1

HCID 694584602-{4-[2,2-Dimethyl-5-(4-trifluoromethoxy-phenyl)-pent-4-ynyloxy]-2-methyl-phenoxy}-2-methyl-propionic acid ethyl ester

Sources & evidence

ORD record
ord-84b7ea3fc75c4113885c5aa5b814ac30
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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