Acetate → Methyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate
Reaction equation
[C:103]([O-:104])(=[O:105])[CH3:106].[C:98]([O-:99])(=[O:100])[CH3:101].[CH2:50]([CH3:51])[C:52]([CH2:53][CH3:54])([c:55]1[cH:56][c:57]([CH3:70])[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:71]1[cH:72][c:73]([CH3:89])[c:74]([CH:77]=[CH:78][C:79]([C:80]([F:81])([F:82])[F:83])([OH:84])[C:85]([F:86])([F:87])[F:88])[cH:75][cH:76]1.[CH3:38][O:39][C:40]([CH2:41][c:42]1[cH:43][n:44][cH:45][c:46]([Br:48])[cH:47]1)=[O:49].[CH3:91][c:92]1[cH:93][cH:94][cH:95][cH:96][cH:97]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].[OH2:90].[P:30]([O-:31])([O-:32])([O-:33])=[O:34].[Pd+2:102]>>[CH3:38][O:39][C:40]([CH2:41][c:42]1[cH:43][n:44][cH:45][c:46](-[c:58]2[c:57]([CH3:70])[cH:56][c:55]([C:52]([CH2:50][CH3:51])([CH2:53][CH3:54])[c:71]3[cH:72][c:73]([CH3:89])[c:74]([CH:77]=[CH:78][C:79]([C:80]([F:81])([F:82])[F:83])([OH:84])[C:85]([F:86])([F:87])[F:88])[cH:75][cH:76]3)[cH:60][cH:59]2)[cH:47]1)=[O:49]Participants
10
Reactant 9
HCID 175Acetate2×
HCID 813Potassium Cation3×
HCID 962Water
HCID 1061Phosphate
HCID 1140Toluene
HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)
HCID 112698722-Dicyclohexylphosphino-2',6'-dimethoxybiphenyl
HCID 23398394Methyl 2-(5-bromopyridin-3-yl)acetate
HCID 765996721,1,1-Trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-olProduct 1
Sources & evidence
- ORD record
- ord-170d96d6ec1a487b81b3665f0f55bb4a
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (10/10)
Reaction notes
Loading…