Ethanol → 5-{[4-[(4-Butylphenyl)ethynyl]benzyl}(3,3-dimethylbutyl)amino]-2-fluorobenzoic acid
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]3[cH:20][cH:21][c:22]([F:29])[c:23]([C:24](=[O:25])[O:26][CH3:27])[cH:28]3)[CH2:30][CH2:31][C:32]([CH3:33])([CH3:34])[CH3:35])[cH:36][cH:37]2)[cH:9][cH:10]1.[CH3:40][CH2:41][O:42][C:43]([CH3:44])=[O:45].[CH3:46][CH2:47][OH:48].[Na+:39].[OH-:38]>>[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]3[cH:20][cH:21][c:22]([F:29])[c:23]([C:24](=[O:25])[OH:26])[cH:28]3)[CH2:30][CH2:31][C:32]([CH3:33])([CH3:34])[CH3:35])[cH:36][cH:37]2)[cH:9][cH:10]1Participants
6
Sources & evidence
- ORD record
- ord-0a1e2a9683c2412aa7117f75a0695609
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaction notes
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