Ethanol → 5-[{4-[(4-Butylphenyl)ethynyl]benzyl}(2,2-dimethylpropanoyl)amino]-2-hydroxybenzoic acid

HRID 157781Notes

Reaction equation

HRID 157781 reaction equation
[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:11]#[C:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][N:18]([C:19]([C:20]([CH3:21])([CH3:22])[CH3:23])=[O:24])[c:25]3[cH:26][c:27]4[c:28]([cH:36][cH:37]3)[O:29][C:30]([CH3:34])([CH3:35])[O:31][C:32]4=[O:33])[cH:38][cH:39]2)[cH:9][cH:10]1.[CH3:42][CH2:43][OH:44].[Na+:41].[OH-:40]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:11]#[C:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][N:18]([C:19]([C:20]([CH3:21])([CH3:22])[CH3:23])=[O:24])[c:25]3[cH:26][c:27]([C:32](=[O:31])[OH:33])[c:28]([OH:29])[cH:36][cH:37]3)[cH:38][cH:39]2)[cH:9][cH:10]1

Participants

5

Reactant 4

HCID 702EthanolHCID 923Sodium ionHCID 961HydroxideHCID 57841357N-{4-[(4-butylphenyl)ethynyl]benzyl}-N-(2,2-dimethyl-4-oxo-4H-1,3-benzodioxin-6-yl)-2,2-dimethylpropionamide

Product 1

HCID 114545265-[{4-[(4-Butylphenyl)ethynyl]benzyl}(2,2-dimethylpropanoyl)amino]-2-hydroxybenzoic acid

Sources & evidence

ORD record
ord-aa216e8cf0ef448a90881ff0205ae725
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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