Acetate → Ethyl 4-[4-[4-(7-methoxyheptyloxy)-3,5-dimethylphenyl]piperazin-1-yl]benzoate

HRID 197740Notes

Reaction equation

HRID 197740 reaction equation
[Br:70][c:71]1[cH:72][c:73]([CH3:88])[c:74]([O:78][CH2:79][CH2:80][CH2:81][CH2:82][CH2:83][CH2:84][CH2:85][O:86][CH3:87])[c:75]([CH3:77])[cH:76]1.[C:1](=[O:2])([O-:3])[O-:4].[CH3:89][c:90]1[cH:91][cH:92][cH:93][cH:94][cH:95]1.[Cs+:5].[Cs+:6].[N:53]1([c:59]2[cH:60][cH:61][c:62]([C:63](=[O:64])[O:65][CH2:66][CH3:67])[cH:68][cH:69]2)[CH2:54][CH2:55][NH:56][CH2:57][CH2:58]1.[O-:101][C:102]([CH3:103])=[O:104].[O-:97][C:98]([CH3:99])=[O:100].[Pd+2:96].[c:7]1([P:8]([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[c:15]2[cH:16][cH:17][c:18]3[c:19]([cH:20][cH:21][cH:22][cH:23]3)[c:24]2-[c:25]2[c:26]3[c:27]([cH:28][cH:29][cH:30][cH:31]3)[cH:32][cH:33][c:34]2[P:35]([c:36]2[cH:37][cH:38][cH:39][cH:40][cH:41]2)[c:42]2[cH:43][cH:44][cH:45][cH:46][cH:47]2)[cH:48][cH:49][cH:50][cH:51][cH:52]1>>[N:53]1([c:59]2[cH:60][cH:61][c:62]([C:63](=[O:64])[O:65][CH2:66][CH3:67])[cH:68][cH:69]2)[CH2:54][CH2:55][N:56]([c:71]2[cH:72][c:73]([CH3:88])[c:74]([O:78][CH2:79][CH2:80][CH2:81][CH2:82][CH2:83][CH2:84][CH2:85][O:86][CH3:87])[c:75]([CH3:77])[cH:76]2)[CH2:57][CH2:58]1

Participants

9

Reactant 8

HCID 175Acetate2×HCID 1140TolueneHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 634876Binap, (A+-)-HCID 2761178Ethyl 4-(piperazin-1-yl)benzoateHCID 224947715-Bromo-2-(7-methoxyheptyloxy)-1,3-dimethylbenzene

Product 1

HCID 22494740Ethyl 4-[4-[4-(7-methoxyheptyloxy)-3,5-dimethylphenyl]piperazin-1-yl]benzoate

Sources & evidence

ORD record
ord-f2476acbb8204022baa1c2d9c8241d30
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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