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

HRID 145371Notes

Reaction equation

HRID 145371 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][CH2:55][c:56]1[c:57]([CH3:83])[cH:58][c:59]([C:62]([CH2:63][CH3:64])([c:65]2[cH:66][c:67]([CH3:80])[c:68]([B:71]3[O:72][C:73]([CH3:74])([CH3:75])[C:76]([CH3:77])([CH3:78])[O:79]3)[cH:69][cH:70]2)[CH2:81][CH3:82])[cH:60][cH:61]1)([CH2:84][CH3:85])[OH:86].[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:68]2[c:67]([CH3:80])[cH:66][c:65]([C:62]([c:59]3[cH:58][c:57]([CH3:83])[c:56]([CH2:55][CH2:54][C:53]([CH2:51][CH3:52])([CH2:84][CH3:85])[OH:86])[cH:61][cH:60]3)([CH2:63][CH3:64])[CH2:81][CH3:82])[cH:70][cH:69]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 577091063-Ethyl-1-(4-{1-ethyl-1-[3-methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-propyl}-2-methyl-phenyl)-pentan-3-ol

Product 1

HCID 57708950(4'-{1-Ethyl-1-[4-(3-ethyl-3-hydroxy-pentyl)-3-methyl-phenyl]-propyl}-3-fluoro-2'-methyl-biphenyl-4-yl)acetic acid methyl ester

Sources & evidence

ORD record
ord-216b6e2403a6475ebdbc24e2743e9a63
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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