Ammonium → [3-[[2-[4-(4-Cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-prop-2-enoxycarbonyloxybutanoate

HRID 2311015

Reaction equation

HRID 2311015 reaction equation
[CH2:41]([CH:42]=[CH2:43])[O:44][C:45](=[O:46])[O:47][CH2:48][CH2:49][CH2:50][C:51](=[O:52])[Cl:53].[CH3:56][N:57]([CH3:58])[CH:59]=[O:60].[CH3:61][CH2:62][O:63][C:64](=[O:65])[CH3:66].[Cl-:54].[F:1][c:2]1[c:3]([C:9]([CH:10]([CH3:11])[S:12][CH:13]2[CH2:14][O:15][CH:16]([CH:19]=[CH:20][CH:21]=[CH:22][c:23]3[c:24]([F:31])[cH:25][c:26]([C:27]#[N:28])[cH:29][cH:30]3)[O:17][CH2:18]2)([CH2:32][n:33]2[n:34][cH:35][n:36][cH:37]2)[OH:38])[cH:4][cH:5][c:6]([F:8])[cH:7]1.[H-:39].[NH4+:55].[Na+:40]>>[F:1][c:2]1[c:3]([C:9]([CH:10]([CH3:11])[S:12][CH:13]2[CH2:14][O:15][CH:16]([CH:19]=[CH:20][CH:21]=[CH:22][c:23]3[c:24]([F:31])[cH:25][c:26]([C:27]#[N:28])[cH:29][cH:30]3)[O:17][CH2:18]2)([CH2:32][n:33]2[n:34][cH:35][n:36][cH:37]2)[O:38][C:51]([CH2:50][CH2:49][CH2:48][O:47][C:45]([O:44][CH2:41][CH:42]=[CH2:43])=[O:46])=[O:52])[cH:4][cH:5][c:6]([F:8])[cH:7]1

Participants

9

Reactant 8

HCID 223AmmoniumHCID 312ChlorideHCID 923Sodium ionHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 166653HydrideHCID 178625384-(Allyloxycarbonyloxy)butyryl chlorideHCID 738870104-[4-[5-[3-(2,4-Difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile

Product 1

HCID 72452149[3-[[2-[4-(4-Cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-prop-2-enoxycarbonyloxybutanoate

Sources & evidence

ORD record
ord-b796fc20ec8943feab58c3a30c20f6a4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Linked notes

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