Sodium ion → 4-[3-{6-[3-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-5-methanesulfonyl-phenoxy]-hexyl}-2-(2-ethoxycarbonyl-ethyl)-phenoxy]-butyric Acid Ethyl Ester

HRID 160907Notes

Reaction equation

HRID 160907 reaction equation
[CH2:1]([CH3:2])[O:3][C:4]([CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([CH2:33][CH2:34][C:35](=[O:36])[O:37][CH2:38][CH3:39])[c:11]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][O:21][c:22]2[cH:23][c:24]([Br:32])[cH:25][c:26]([S:28](=[O:29])(=[O:30])[CH3:31])[cH:27]2)[cH:12][cH:13][cH:14]1)=[O:40].[CH3:61][O:62][CH2:63][CH2:64][O:65][CH3:66].[CH3:67][CH2:68][O:69][C:70](=[O:71])[CH3:72].[F:41][C:42]1([F:54])[O:43][c:44]2[c:45]([cH:47][cH:48][c:49]([B:51]([OH:52])[OH:53])[cH:50]2)[O:46]1.[Na+:55].[Na+:56].[O-:57][C:58](=[O:59])[O-:60].[cH:73]1[cH:74][cH:75][c:76]([P:77]([Pd:78]([P:79]([c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)([c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)[c:92]2[cH:93][cH:94][cH:95][cH:96][cH:97]2)([P:98]([c:99]2[cH:100][cH:101][cH:102][cH:103][cH:104]2)([c:105]2[cH:106][cH:107][cH:108][cH:109][cH:110]2)[c:111]2[cH:112][cH:113][cH:114][cH:115][cH:116]2)[P:117]([c:118]2[cH:119][cH:120][cH:121][cH:122][cH:123]2)([c:124]2[cH:125][cH:126][cH:127][cH:128][cH:129]2)[c:130]2[cH:131][cH:132][cH:133][cH:134][cH:135]2)([c:136]2[cH:137][cH:138][cH:139][cH:140][cH:141]2)[c:142]2[cH:143][cH:144][cH:145][cH:146][cH:147]2)[cH:148][cH:149]1>>[CH2:1]([CH3:2])[O:3][C:4]([CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([CH2:33][CH2:34][C:35](=[O:36])[O:37][CH2:38][CH3:39])[c:11]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][O:21][c:22]2[cH:23][c:24](-[c:49]3[cH:48][cH:47][c:45]4[c:44]([cH:50]3)[O:43][C:42]([F:41])([F:54])[O:46]4)[cH:25][c:26]([S:28](=[O:29])(=[O:30])[CH3:31])[cH:27]2)[cH:12][cH:13][cH:14]1)=[O:40]

Participants

8

Reactant 7

HCID 923Sodium ion2×HCID 80711,2-DimethoxyethaneHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 17750030(2,2-Difluoro-1,3-dioxaindan-5-yl)boronic acidHCID 578630554-[3-[6-(3-Bromo-5-methanesulfonyl-phenoxy)-hexyl]-2-(2-ethoxycarbonyl-ethyl)-phenoxy]-butyric Acid Ethyl EsterHCID 178420554HCID 178420554, compound

Product 1

HCID 578630564-[3-{6-[3-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-5-methanesulfonyl-phenoxy]-hexyl}-2-(2-ethoxycarbonyl-ethyl)-phenoxy]-butyric Acid Ethyl Ester

Sources & evidence

ORD record
ord-58f5015706604be3897d0ed54470b6da
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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