Acetate → (4'-{1-Ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-3-fluoro-2'-methyl-biphenyl-4-yl)acetic acid methyl ester

HRID 2127747Notes

Reaction equation

HRID 2127747 reaction equation
[C:100]([O-:101])(=[O:102])[CH3:103].[C:95]([O-:96])(=[O:97])[CH3:98].[CH2:51]([CH3:52])[C:53]([CH2:54][CH3:55])([c:56]1[cH:57][c:58]([CH3:71])[c:59]([B:62]2[O:63][C:64]([CH3:65])([CH3:66])[C:67]([CH3:68])([CH3:69])[O:70]2)[cH:60][cH:61]1)[c:72]1[cH:73][c:74]([CH3:86])[c:75]([O:76][CH2:77][CH:78]([C:79]([CH3:80])([CH3:81])[CH3:82])[OH:83])[cH:84][cH:85]1.[CH3:38][O:39][C:40]([CH2:41][c:42]1[c:43]([F:49])[cH:44][c:45]([Cl:48])[cH:46][cH:47]1)=[O:50].[CH3:88][c:89]1[cH:90][cH:91][cH:92][cH:93][cH:94]1.[CH:1]1([P:2]([CH:3]2[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]2)[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2-[c:15]2[c:16]([O:17][CH3:18])[cH:19][cH:20][cH:21][c:22]2[O:23][CH3:24])[CH2:25][CH2:26][CH2:27][CH2:28][CH2:29]1.[K+:35].[K+:36].[K+:37].[OH2:87].[P:30]([O-:31])([O-:32])([O-:33])=[O:34].[Pd+2:99]>>[CH3:38][O:39][C:40]([CH2:41][c:42]1[c:43]([F:49])[cH:44][c:45](-[c:59]2[c:58]([CH3:71])[cH:57][c:56]([C:53]([CH2:51][CH3:52])([CH2:54][CH3:55])[c:72]3[cH:73][c:74]([CH3:86])[c:75]([O:76][CH2:77][CH:78]([C:79]([CH3:80])([CH3:81])[CH3:82])[OH:83])[cH:84][cH:85]3)[cH:61][cH:60]2)[cH:46][cH:47]1)=[O:50]

Participants

10

Reactant 9

HCID 175Acetate2×HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 1140TolueneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 112698722-Dicyclohexylphosphino-2',6'-dimethoxybiphenylHCID 57443493Methyl 2-(4-chloro-2-fluorophenyl)acetateHCID 577089691-(4-{1-Ethyl-1-[3-methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-propyl}-2-methyl-phenoxy)-3,3-dimethyl-butan-2-ol

Product 1

HCID 57708937(4'-{1-Ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-3-fluoro-2'-methyl-biphenyl-4-yl)acetic acid methyl ester

Sources & evidence

ORD record
ord-062e98f5d43b4aa7bf81369219ebb7fd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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