Toluene → 7-[(1-{4-[(4-butylphenyl)ethynyl]phenyl}pentyl)oxy]-2,2-dimethyl-4H-1,3-benzodioxin-4-one
Reaction equation
[CH2:15]([P:16]([CH2:17][CH2:18][CH2:19][CH3:20])[CH2:21][CH2:22][CH2:23][CH3:24])[CH2:25][CH2:26][CH3:27].[CH2:28]([CH2:29][CH2:30][CH3:31])[c:32]1[cH:33][cH:34][c:35]([C:38]#[C:39][c:40]2[cH:41][cH:42][c:43]([CH:46]([CH2:47][CH2:48][CH2:49][CH3:50])[OH:51])[cH:44][cH:45]2)[cH:36][cH:37]1.[CH3:52][c:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1.[OH:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:14]1)[O:7][C:8]([CH3:12])([CH3:13])[O:9][C:10]2=[O:11]>>[O:1]([c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:14]1)[O:7][C:8]([CH3:12])([CH3:13])[O:9][C:10]2=[O:11])[CH:46]([c:43]1[cH:42][cH:41][c:40]([C:39]#[C:38][c:35]2[cH:34][cH:33][c:32]([CH2:28][CH2:29][CH2:30][CH3:31])[cH:37][cH:36]2)[cH:45][cH:44]1)[CH2:47][CH2:48][CH2:49][CH3:50]Participants
5
Sources & evidence
- ORD record
- ord-1df790fac598438ab62b58f061003ab4
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (4/10)
Reaction notes
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