Acetate → 4-[2-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid

HRID 1127049Notes

Reaction equation

HRID 1127049 reaction equation
[Br:41][c:42]1[cH:43][c:44]([Cl:63])[c:45]([CH:48]([C:49]([C:50]([F:51])([F:52])[F:53])([OH:54])[c:55]2[cH:56][c:57]([CH3:61])[n:58][cH:59][cH:60]2)[CH3:62])[cH:46][cH:47]1.[C:69]([O-:70])(=[O:71])[CH3:72].[C:74]([O-:75])(=[O:76])[CH3:77].[CH2:1]([N:2]([CH2:3][CH3:4])[CH2:5][CH3:6])[CH3:7].[CH:8](=[CH2:9])[c:10]1[cH:11][cH:12][c:13]([C:14](=[O:15])[OH:16])[cH:17][cH:18]1.[O:64]=[CH:65][N:66]([CH3:67])[CH3:68].[OH2:78].[Pd+2:73].[c:19]1([CH3:20])[cH:21][cH:22][cH:23][cH:24][c:25]1[P:26]([c:27]1[cH:28][cH:29][cH:30][cH:31][c:32]1[CH3:33])[c:34]1[cH:35][cH:36][cH:37][cH:38][c:39]1[CH3:40]>>[CH:8](=[CH:9][c:42]1[cH:43][c:44]([Cl:63])[c:45]([CH:48]([C:49]([C:50]([F:51])([F:52])[F:53])([OH:54])[c:55]2[cH:56][c:57]([CH3:61])[n:58][cH:59][cH:60]2)[CH3:62])[cH:46][cH:47]1)[c:10]1[cH:11][cH:12][c:13]([C:14](=[O:15])[OH:16])[cH:17][cH:18]1

Participants

9

Reactant 8

HCID 175Acetate2×HCID 962WaterHCID 6228DimethylformamideHCID 8471TriethylamineHCID 140984-Vinylbenzoic acidHCID 80271Tri-o-tolylphosphineHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 574212913-(4-Bromo-2-chloro-phenyl)-1,1,1-trifluoro-2-(2-methyl-pyridin-4-yl)-butan-2-ol

Product 1

HCID 667823784-[2-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethenyl]benzoic acid

Sources & evidence

ORD record
ord-feadba17f6b9455cbb9a1622bcb374c3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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