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

HRID 167730
Notes
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Reaction equation

HRID 167730 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][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]([CH3:85])[c:74]([O:75][CH2:76][CH:77]([C:78]([CH3:79])([CH3:80])[CH3:81])[OH:82])[cH:83][cH:84]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].[CH3:91][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: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]([CH3:85])[c:74]([O:75][CH2:76][CH:77]([C:78]([CH3:79])([CH3:80])[CH3:81])[OH:82])[cH:83][cH:84]3)[cH:60][cH:59]2)[cH:9][cH:10]1)=[O:12]
ParticipantsSources & evidenceReaction notes

Participants

12

Reactant 11

HCID 175Acetate2×HCID 769Bicarbonate IonHCID 813Potassium Cation3×HCID 923Sodium IonHCID 962WaterHCID 1061PhosphateHCID 1140Toluene
HCID 105144
Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)
HCID 316783Methyl 2-(4-bromophenyl)acetate
HCID 112698722-Dicyclohexylphosphino-2',6'-dimethoxybiphenyl
HCID 577089691-(4-{1-Ethyl-1-[3-methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-propyl}-2-methyl-phenoxy)-3,3-dimethyl-butan-2-ol

Product 1

HCID 57709102(4'-{1-Ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)acetic acid methyl ester

Sources & evidence

ORD record
ord-e638c77de89b403381b77b626250e23e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI
10.1039/C8SC04228D

Reaction notes

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On this pageParticipantsSources & evidenceReaction notes