Acetate → 3-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenylamino]-benzonitrile

HRID 1121989Notes

Reaction equation

HRID 1121989 reaction equation
[Br:23][c:24]1[cH:25][c:26]([C:27]#[N:28])[cH:29][cH:30][cH:31]1.[C:122]([O-:123])(=[O:124])[CH3:125].[C:127]([O-:128])(=[O:129])[CH3:130].[C:32](=[O:33])([O-:34])[O-:35].[CH3:115][c:116]1[cH:117][cH:118][cH:119][cH:120][cH:121]1.[Cs+:36].[Cs+:37].[NH2:1][c:2]1[cH:3][c:4]([CH2:5][O:6][c:7]2[c:8]([CH2:17][CH2:18][CH3:19])[c:9]([OH:16])[c:10]([C:13]([CH3:14])=[O:15])[cH:11][cH:12]2)[cH:20][cH:21][cH:22]1.[O:38]1[CH2:39][CH2:40][O:41][CH2:42][CH2:43][O:44][CH2:45][CH2:46][O:47][CH2:48][CH2:49][O:50][CH2:51][CH2:52][O:53][CH2:54][CH2:55]1.[OH:102][C:103]([CH2:104][C:105]([C:106](=[O:107])[OH:108])([CH2:109][C:110](=[O:111])[OH:112])[OH:113])=[O:114].[Pd+2:126].[cH:56]1[cH:57][cH:58][c:59]([P:60]([c:61]2[cH:62][cH:63][c:64]3[c:65]([cH:66][cH:67][cH:68][cH:69]3)[c:70]2-[c:71]2[c:72]3[c:73]([cH:74][cH:75][cH:76][cH:77]3)[cH:78][cH:79][c:80]2[P:81]([c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)[c:88]2[cH:89][cH:90][cH:91][cH:92][cH:93]2)[c:94]2[cH:95][cH:96][cH:97][cH:98][cH:99]2)[cH:100][cH:101]1>>[NH:1]([c:2]1[cH:3][c:4]([CH2:5][O:6][c:7]2[c:8]([CH2:17][CH2:18][CH3:19])[c:9]([OH:16])[c:10]([C:13]([CH3:14])=[O:15])[cH:11][cH:12]2)[cH:20][cH:21][cH:22]1)[c:24]1[cH:25][c:26]([C:27]#[N:28])[cH:29][cH:30][cH:31]1

Participants

11

Reactant 10

HCID 175Acetate2×HCID 311Citric AcidHCID 1140TolueneHCID 19660Carbonate IonHCID 233813-BromobenzonitrileHCID 2855718-Crown-6HCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 634876Binap, (A+-)-HCID 145235601-{4-[(3-Aminophenyl)methoxy]-2-hydroxy-3-propylphenyl}ethan-1-one

Product 1

HCID 685391703-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenylamino]-benzonitrile

Sources & evidence

ORD record
ord-94af435c67574e2280beaaf0960ea15a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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