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

HRID 1114396Notes

Reaction equation

HRID 1114396 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]([CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])=[O:25])[c:26]3[cH:27][c:28]4[c:29]([cH:37][cH:38]3)[O:30][C:31]([CH3:35])([CH3:36])[O:32][C:33]4=[O:34])[cH:39][cH:40]2)[cH:9][cH:10]1.[CH3:43][CH2:44][OH:45].[Na+:42].[OH-:41]>>[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]([CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])=[O:25])[c:26]3[cH:27][c:28]([C:33](=[O:32])[OH:34])[c:29]([OH:30])[cH:37][cH:38]3)[cH:39][cH:40]2)[cH:9][cH:10]1

Participants

5

Reactant 4

HCID 702EthanolHCID 923Sodium ionHCID 961HydroxideHCID 57841391N-{4-[(4-butylphenyl)ethynyl]benzyl}-N-(2,2-dimethyl-4-oxo-4H-1,3-benzodioxin-6-yl)hexanamide

Product 1

HCID 160404775-[{4-[(4-Butylphenyl)ethynyl]benzyl}(hexanoyl)amino]-2-hydroxybenzoic acid

Sources & evidence

ORD record
ord-fa91e060e7be4416a449af76625d3f4d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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