Acetate → (4'-{1-Ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-methoxymethoxy-3-trifluoromethyl-1-butynyl)-phenyl]-propyl}-3-fluoro-2'-methyl-biphenyl-4-yl)acetic acid methyl ester

HRID 2162138Notes

Reaction equation

HRID 2162138 reaction equation
[C:104]([O-:105])(=[O:106])[CH3:107].[C:94](=[O:95])([OH:96])[O-:97].[C:99]([O-:100])(=[O:101])[CH3:102].[CH2:51]([CH3:52])[C:53]([CH2:54][CH3:55])([c:56]1[cH:57][c:58]([CH3:77])[c:59]([C:62]#[C:63][C:64]([C:65]([F:66])([F:67])[F:68])([C:69]([F:70])([F:71])[F:72])[O:73][CH2:74][O:75][CH3:76])[cH:60][cH:61]1)[c:78]1[cH:79][c:80]([CH3:93])[c:81]([B:84]2[O:85][C:86]([CH3:87])([CH3:88])[C:89]([CH3:90])([CH3:91])[O:92]2)[cH:82][cH:83]1.[CH3:109][c:110]1[cH:111][cH:112][cH:113][cH:114][cH:115]1.[CH3:1][O:2][C:3]([CH2:4][c:5]1[c:6]([F:12])[cH:7][c:8]([Cl:11])[cH:9][cH:10]1)=[O:13].[CH:14]1([P:15]([CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]2)[c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2-[c:28]2[c:29]([O:30][CH3:31])[cH:32][cH:33][cH:34][c:35]2[O:36][CH3:37])[CH2:38][CH2:39][CH2:40][CH2:41][CH2:42]1.[K+:48].[K+:49].[K+:50].[Na+:98].[OH2:108].[P:43]([O-:44])([O-:45])([O-:46])=[O:47].[Pd+2:103]>>[CH3:1][O:2][C:3]([CH2:4][c:5]1[c:6]([F:12])[cH:7][c:8](-[c:81]2[c:80]([CH3:93])[cH:79][c:78]([C:53]([CH2:51][CH3:52])([CH2:54][CH3:55])[c:56]3[cH:57][c:58]([CH3:77])[c:59]([C:62]#[C:63][C:64]([C:65]([F:66])([F:67])[F:68])([C:69]([F:70])([F:71])[F:72])[O:73][CH2:74][O:75][CH3:76])[cH:60][cH:61]3)[cH:83][cH:82]2)[cH:9][cH:10]1)=[O:13]

Participants

12

Reactant 11

HCID 175Acetate2×HCID 769Bicarbonate IonHCID 813Potassium Cation3×HCID 923Sodium ionHCID 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 577089482-(4-{1-Ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-methoxymethoxy-3-trifluoromethyl-1-butynyl)-phenyl]-propyl}-2-methyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane

Product 1

HCID 57709061(4'-{1-Ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-methoxymethoxy-3-trifluoromethyl-1-butynyl)-phenyl]-propyl}-3-fluoro-2'-methyl-biphenyl-4-yl)acetic acid methyl ester

Sources & evidence

ORD record
ord-adabf3b1b3bb4f4c8c79ab58036bbff5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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