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

HRID 170562Notes

Reaction equation

HRID 170562 reaction equation
[C:105]([O-:106])(=[O:107])[CH3:108].[C:110]([O-:111])(=[O:112])[CH3:113].[C:93](=[O:94])([OH:95])[O-:96].[CH2:50]([CH3:51])[C:52]([CH2:53][CH3:54])([c:55]1[cH:56][c:57]([CH3:76])[c:58]([C:61]#[C:62][C:63]([C:64]([F:65])([F:66])[F:67])([C:68]([F:69])([F:70])[F:71])[O:72][CH2:73][O:74][CH3:75])[cH:59][cH:60]1)[c:77]1[cH:78][c:79]([CH3:92])[c:80]([B:83]2[O:84][C:85]([CH3:86])([CH3:87])[C:88]([CH3:89])([CH3:90])[O:91]2)[cH:81][cH:82]1.[CH3:1][O:2][C:3]([CH2:4][c:5]1[cH:6][cH:7][c:8]([Br:11])[cH:9][cH:10]1)=[O:12].[CH3:98][c:99]1[cH:100][cH:101][cH:102][cH:103][cH:104]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.[K+:47].[K+:48].[K+:49].[Na+:97].[OH2:114].[P:42]([O-:43])([O-:44])([O-:45])=[O:46].[Pd+2:109]>>[CH3:1][O:2][C:3]([CH2:4][c:5]1[cH:6][cH:7][c:8](-[c:80]2[c:79]([CH3:92])[cH:78][c:77]([C:52]([CH2:50][CH3:51])([CH2:53][CH3:54])[c:55]3[cH:56][c:57]([CH3:76])[c:58]([C:61]#[C:62][C:63]([C:64]([F:65])([F:66])[F:67])([C:68]([F:69])([F:70])[F:71])[O:72][CH2:73][O:74][CH3:75])[cH:59][cH:60]3)[cH:82][cH:81]2)[cH:9][cH:10]1)=[O:12]

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 316783Methyl 2-(4-bromophenyl)acetateHCID 112698722-Dicyclohexylphosphino-2',6'-dimethoxybiphenylHCID 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 57709204(4'-{1-Ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-methoxymethoxy-3-trifluoromethyl-1-butynyl)-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)acetic acid methyl ester

Sources & evidence

ORD record
ord-a6bc82779045492fab99825fb4285c1c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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