Ethanol → 6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}thio)phenyl]-2-quinolinecarboxylic acid

HRID 165312Notes

Reaction equation

HRID 165312 reaction equation
[CH3:40][CH2:41][OH:42].[Cl:1][c:2]1[c:3](-[c:9]2[n:10][o:11][c:12]([CH:37]([CH3:38])[CH3:39])[c:13]2[CH2:14][S:15][c:16]2[cH:17][cH:18][c:19](-[c:22]3[cH:23][c:24]4[cH:25][cH:26][c:27]([C:32](=[O:33])[O:34][CH2:35][CH3:36])[n:28][c:29]4[cH:30][cH:31]3)[cH:20][cH:21]2)[c:4]([Cl:8])[cH:5][cH:6][cH:7]1.[Na+:44].[O:45]1[CH2:46][CH2:47][CH2:48][CH2:49]1.[OH-:43]>>[Cl:1][c:2]1[c:3](-[c:9]2[n:10][o:11][c:12]([CH:37]([CH3:38])[CH3:39])[c:13]2[CH2:14][S:15][c:16]2[cH:17][cH:18][c:19](-[c:22]3[cH:23][c:24]4[cH:25][cH:26][c:27]([C:32](=[O:33])[OH:34])[n:28][c:29]4[cH:30][cH:31]3)[cH:20][cH:21]2)[c:4]([Cl:8])[cH:5][cH:6][cH:7]1

Participants

6

Reactant 5

HCID 702EthanolHCID 923Sodium ionHCID 961HydroxideHCID 8028TetrahydrofuranHCID 59321591Ethyl 6-[4-({[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}thio)phenyl]-2-quinolinecarboxylate

Product 1

HCID 593215316-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}thio)phenyl]-2-quinolinecarboxylic acid

Sources & evidence

ORD record
ord-fde8c96d448c496a82d23d490df59072
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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