Sodium ion → 2-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophene-4-carboxylic acid

HRID 1559097Notes

Reaction equation

HRID 1559097 reaction equation
[Br:1][c:2]1[c:3]([CH3:26])[cH:4][c:5]([O:6][CH2:7][c:8]2[c:9](-[c:16]3[c:17]([Cl:23])[cH:18][cH:19][cH:20][c:21]3[Cl:22])[n:10][o:11][c:12]2[CH:13]([CH3:14])[CH3:15])[cH:24][cH:25]1.[C:33](=[O:34])([OH:35])[c:36]1[cH:37][cH:38][cH:39][c:40]2[s:41][c:42]([B:45]([OH:46])[OH:47])[cH:43][c:44]12.[Na+:27].[Na+:28].[O-:29][C:30](=[O:31])[O-:32].[O:48]1[CH2:49][CH2:50][O:51][CH2:52][CH2:53]1>>[c:2]1(-[c:42]2[s:41][c:40]3[cH:39][cH:38][cH:37][c:36]([C:33](=[O:34])[OH:35])[c:44]3[cH:43]2)[c:3]([CH3:26])[cH:4][c:5]([O:6][CH2:7][c:8]2[c:9](-[c:16]3[c:17]([Cl:23])[cH:18][cH:19][cH:20][c:21]3[Cl:22])[n:10][o:11][c:12]2[CH:13]([CH3:14])[CH3:15])[cH:24][cH:25]1

Participants

6

Reactant 5

HCID 923Sodium ion2×HCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 672722084-(4-Bromo-3-methyl-phenoxymethyl)-3-(2,6-dichloro-phenyl)-5-isopropyl-isoxazoleHCID 67272237(4-Carboxybenzo[b]thiophen-2-yl)boronic acid

Product 1

HCID 580883582-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophene-4-carboxylic acid

Sources & evidence

ORD record
ord-8e5ec5b4491d4359a8bb680038ef7e79
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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