Water → 6-{3-Chloro-4-[2-(4-cyano-3,5-dimethyl-phenyl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenoxy}-nicotinic acid methyl ester

HRID 103492Notes

Reaction equation

HRID 103492 reaction equation
[C:38](=[O:39])([O-:40])[O-:41].[CH3:27][O:28][C:29]([c:30]1[cH:31][n:32][c:33]([Cl:36])[cH:34][cH:35]1)=[O:37].[CH3:45][N:46]([CH3:47])[C:48](=[O:49])[CH3:50].[CH3:51][CH2:52][O:53][C:54]([CH3:55])=[O:56].[Cl:1][c:2]1[c:3]([CH:9]([C:10]([C:11]([F:12])([F:13])[F:14])([OH:15])[c:16]2[cH:17][c:18]([CH3:25])[c:19]([C:20]#[N:21])[c:22]([CH3:24])[cH:23]2)[CH3:26])[cH:4][cH:5][c:6]([OH:8])[cH:7]1.[Cs+:42].[Cs+:43].[OH2:44]>>[Cl:1][c:2]1[c:3]([CH:9]([C:10]([C:11]([F:12])([F:13])[F:14])([OH:15])[c:16]2[cH:17][c:18]([CH3:25])[c:19]([C:20]#[N:21])[c:22]([CH3:24])[cH:23]2)[CH3:26])[cH:4][cH:5][c:6]([O:8][c:33]2[n:32][cH:31][c:30]([C:29]([O:28][CH3:27])=[O:37])[cH:35][cH:34]2)[cH:7]1

Participants

8

Reactant 7

HCID 962WaterHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 31374DimethylacetamideHCID 104967Cesium cation2×HCID 254249Methyl 6-chloropyridine-3-carboxylateHCID 666970264-[2-(2-Chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-2,6-dimethyl-benzonitrile

Product 1

HCID 666970286-{3-Chloro-4-[2-(4-cyano-3,5-dimethyl-phenyl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenoxy}-nicotinic acid methyl ester

Sources & evidence

ORD record
ord-7fd07482c0c74aacb65e806eeeeab12e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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