Acetone → Methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate

HRID 314699Notes

Reaction equation

HRID 314699 reaction equation
[C:33]([CH3:34])([CH3:35])([CH3:36])[c:37]1[cH:38][cH:39][c:40]([CH:41]=[N:42][OH:43])[cH:44][cH:45]1.[C:46](=[O:47])([O-:48])[O-:49].[CH3:1][O:2][C:3]([c:4]1[c:5]([NH:15][C:16]([c:17]2[cH:18][c:19]([C:27]([F:28])([F:29])[F:30])[cH:20][c:21]([C:23]([F:24])([F:25])[F:26])[cH:22]2)=[O:31])[cH:6][c:7]([O:10][CH2:11][CH2:12][CH2:13][Br:14])[cH:8][cH:9]1)=[O:32].[CH3:52][C:53](=[O:54])[CH3:55].[Cs+:50].[Cs+:51]>>[CH3:1][O:2][C:3]([c:4]1[c:5]([NH:15][C:16]([c:17]2[cH:18][c:19]([C:27]([F:28])([F:29])[F:30])[cH:20][c:21]([C:23]([F:24])([F:25])[F:26])[cH:22]2)=[O:31])[cH:6][c:7]([O:10][CH2:11][CH2:12][CH2:13][O:43][N:42]=[CH:41][c:40]2[cH:39][cH:38][c:37]([C:33]([CH3:34])([CH3:35])[CH3:36])[cH:45][cH:44]2)[cH:8][cH:9]1)=[O:32]

Participants

6

Reactant 5

HCID 180AcetoneHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 1275951N-[(4-tert-butylphenyl)methylidene]hydroxylamineHCID 865974012-(3,5-Bis-trifluoromethyl-benzoylamino)-4-(3-bromo-propoxy)-benzoic acid methyl ester

Product 1

HCID 91283165Methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate

Sources & evidence

ORD record
ord-3a473c8e31434401994fa7907b3a08a6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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