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

HRID 2142316Notes

Reaction equation

HRID 2142316 reaction equation
[C:103]([O-:104])(=[O:105])[CH3:106].[C:86](=[O:87])([OH:88])[O-:89].[C:98]([O-:99])(=[O:100])[CH3:101].[CH2:50]([CH3:51])[C:52]([CH2:53][CH2:54][c:55]1[c:56]([CH3:82])[cH:57][c:58]([C:61]([CH2:62][CH3:63])([c:64]2[cH:65][c:66]([CH3:79])[c:67]([B:70]3[O:71][C:72]([CH3:73])([CH3:74])[C:75]([CH3:76])([CH3:77])[O:78]3)[cH:68][cH:69]2)[CH2:80][CH3:81])[cH:59][cH:60]1)([CH2:83][CH3:84])[OH:85].[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].[CH3:91][c:92]1[cH:93][cH:94][cH:95][cH:96][cH:97]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+:90].[OH2:107].[P:42]([O-:43])([O-:44])([O-:45])=[O:46].[Pd+2:102]>>[CH3:1][O:2][C:3]([CH2:4][c:5]1[cH:6][cH:7][c:8](-[c:67]2[c:66]([CH3:79])[cH:65][c:64]([C:61]([c:58]3[cH:57][c:56]([CH3:82])[c:55]([CH2:54][CH2:53][C:52]([CH2:50][CH3:51])([CH2:83][CH3:84])[OH:85])[cH:60][cH:59]3)([CH2:62][CH3:63])[CH2:80][CH3:81])[cH:69][cH:68]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 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 57709110(4'-{1-Ethyl-1-[4-(3-ethyl-3-hydroxy-pentyl)-3-methyl-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)acetic acid methyl ester

Sources & evidence

ORD record
ord-050ba76ebc7e417dbb339317a3a97d84
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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