Water → 4-{4-Chloro-3-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-propyl]-phenoxymethyl}-benzoic acid ethyl ester

HRID 1560494Notes

Reaction equation

HRID 1560494 reaction equation
[C:42](=[O:43])([O-:44])[O-:45].[CH2:29]([CH3:30])[O:31][C:32]([c:33]1[cH:34][cH:35][c:36]([CH2:39][Br:40])[cH:37][cH:38]1)=[O:41].[CH3:49][N:50]([CH3:51])[C:52](=[O:53])[CH3:54].[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][cH:18][c:19]3[c:20]([cH:27]2)[N:21]([CH3:26])[C:22](=[O:25])[CH2:23][O:24]3)[CH3:28])[cH:4][c:5]([OH:8])[cH:6][cH:7]1.[Cs+:46].[Cs+:47].[OH2:48]>>[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][cH:18][c:19]3[c:20]([cH:27]2)[N:21]([CH3:26])[C:22](=[O:25])[CH2:23][O:24]3)[CH3:28])[cH:4][c:5]([O:8][CH2:39][c:36]2[cH:35][cH:34][c:33]([C:32]([O:31][CH2:29][CH3:30])=[O:41])[cH:38][cH:37]2)[cH:6][cH:7]1

Participants

7

Reactant 6

HCID 962WaterHCID 19660Carbonate IonHCID 31374DimethylacetamideHCID 104967Cesium cation2×HCID 954261Ethyl 4-(bromomethyl)benzoateHCID 666971956-[2-(2-Chloro-5-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-4-methyl-4H-benzo[1,4]oxazin-3-one

Product 1

HCID 666972974-{4-Chloro-3-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-propyl]-phenoxymethyl}-benzoic acid ethyl ester

Sources & evidence

ORD record
ord-56a9245ea68b4e2887880eafee299f15
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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