Acetate → (5-{4-[1-ethyl-1-(4-hydroxy-3-methyl-phenyl)-propyl]-phenyl}-pyridin-3-yl)-acetic Acid Methyl Ester

HRID 2316436Notes

Reaction equation

HRID 2316436 reaction equation
[C:87]([O-:88])(=[O:89])[CH3:90].[C:92]([O-:93])(=[O:94])[CH3:95].[CH2:50]([CH3:51])[C:52]([CH2:53][CH3:54])([c:55]1[cH:56][cH:57][c:58]([B:61]2[O:62][C:63]([CH3:64])([CH3:65])[C:66]([CH3:67])([CH3:68])[O:69]2)[cH:59][cH:60]1)[c:70]1[cH:71][c:72]([CH3:77])[c:73]([OH:76])[cH:74][cH:75]1.[CH3:1][O:2][C:3]([CH2:4][c:5]1[cH:6][n:7][cH:8][c:9]([Br:11])[cH:10]1)=[O:12].[CH3:80][c:81]1[cH:82][cH:83][cH:84][cH:85][cH:86]1.[CH:13]1([P:14]([CH:15]2[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][c:26]2-[c:27]2[c:28]([O:29][CH3:30])[cH:31][cH:32][cH:33][c:34]2[O:35][CH3:36])[CH2:37][CH2:38][CH2:39][CH2:40][CH2:41]1.[Cl-:78].[K+:47].[K+:48].[K+:49].[NH4+:79].[OH2:96].[P:42]([O-:43])([O-:44])([O-:45])=[O:46].[Pd+2:91]>>[CH3:1][O:2][C:3]([CH2:4][c:5]1[cH:6][n:7][cH:8][c:9](-[c:58]2[cH:57][cH:56][c:55]([C:52]([CH2:50][CH3:51])([CH2:53][CH3:54])[c:70]3[cH:71][c:72]([CH3:77])[c:73]([OH:76])[cH:74][cH:75]3)[cH:60][cH:59]2)[cH:10]1)=[O:12]

Participants

12

Reactant 11

HCID 175Acetate2×HCID 223AmmoniumHCID 312ChlorideHCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 1140TolueneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 112698722-Dicyclohexylphosphino-2',6'-dimethoxybiphenylHCID 23398394Methyl 2-(5-bromopyridin-3-yl)acetateHCID 574435234-{1-Ethyl-1-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-propyl}-2-methyl-phenol

Product 1

HCID 57443526(5-{4-[1-ethyl-1-(4-hydroxy-3-methyl-phenyl)-propyl]-phenyl}-pyridin-3-yl)-acetic Acid Methyl Ester

Sources & evidence

ORD record
ord-651bd9e031074495a63befb2896c3759
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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