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

HRID 1135238Notes

Reaction equation

HRID 1135238 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:69](=[O:70])([O-:71])[O-:72].[CH2:49]([CH3:50])[O:51][C:52]([C:53]([CH3:54])([CH3:55])[O:56][c:57]1[c:58]([CH3:67])[cH:59][c:60]([S:63][C:64](=[O:65])[CH3:66])[cH:61][cH:62]1)=[O:68].[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].[CH3:78][C:79]#[N:80].[CH3:81][OH:82].[Cl:75][CH2:76][Cl:77].[Cs+:73].[Cs+:74].[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][S:63][c:60]1[cH:59][c:58]([CH3:67])[c:57]([O:56][C:53]([C:52]([O:51][CH2:49][CH3:50])=[O:68])([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

10

Reactant 9

HCID 887MethanolHCID 6342AcetonitrileHCID 6344DichloromethaneHCID 19660Carbonate IonHCID 67749Trifluoromethanesulfonic anhydrideHCID 685102,6-Di-tert-butylpyridineHCID 104967Cesium cation2×HCID 688212542,2-Dimethyl-5-(4-trifluoromethoxy-phenyl)-pent-4-yn-1-olHCID 865978202-(4-Acetylsulfanyl-2-methyl-phenoxy)-2-methyl-propionic acid ethyl ester

Product 1

HCID 694576962-{4-[2,2-Dimethyl-5-(4-trifluoromethoxy-phenyl)-pent-4-ynylsulfanyl]-2-methyl-phenoxy}-2-methyl-propionic acid ethyl ester

Sources & evidence

ORD record
ord-3d8079d5cd4a4d47959d54be79165620
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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