Ethanol → 2-Butenedioic acid

HRID 1201170Notes

Reaction equation

HRID 1201170 reaction equation
[C:28]([CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH3:37])(=[O:38])[Cl:39].[C:40]([CH:41]=[CH:42][C:43](=[O:44])[O-:45])(=[O:46])[O-:47].[CH3:21][CH2:22][N:23]([CH2:24][CH3:25])[CH2:26][CH3:27].[CH3:59][CH2:60][OH:61].[Cl:56][CH2:57][Cl:58].[F:1][c:2]1[cH:3][c:4]2[c:5]([c:6]([CH:9]3[CH2:10][CH2:11][N:12]([CH2:15][CH2:16][CH2:17][OH:18])[CH2:13][CH2:14]3)[n:7][o:8]2)[cH:19][cH:20]1.[OH:48][C:49]([CH:50]=[CH:51][C:52](=[O:53])[OH:54])=[O:55]>>[C:40]([CH:41]=[CH:42][C:43](=[O:44])[OH:45])(=[O:46])[OH:47].[F:1][c:2]1[cH:3][c:4]2[c:5]([c:6]([CH:9]3[CH2:10][CH2:11][N:12]([CH2:15][CH2:16][CH2:17][O:18][C:28]([CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH3:37])=[O:38])[CH2:13][CH2:14]3)[n:7][o:8]2)[cH:19][cH:20]1

Participants

9

Reactant 7

HCID 702EthanolHCID 7232-Butenedioic acidHCID 6344DichloromethaneHCID 8471TriethylamineHCID 66982Decanoyl chlorideHCID 164547ButenedioateHCID 153849663-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propan-1-ol

Product 2

HCID 7232-Butenedioic acidHCID 21960040HCID 21960040, compound

Sources & evidence

ORD record
ord-bf63fdcd384e4637996a95756df4b426
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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