Hexane → [2-Fluoro-4-(8-hydroxy-2,2,4,4-tetramethyl-chroman-6-ylethynyl)phenyl]-acetic acid methyl ester

HRID 696906Notes

Reaction equation

HRID 696906 reaction equation
[C:1](#[CH:2])[c:3]1[cH:4][c:5]2[c:10]([c:11]([OH:13])[cH:12]1)[O:9][C:8]([CH3:14])([CH3:15])[CH2:7][C:6]2([CH3:16])[CH3:17].[CH2:31]([N:32]([CH2:33][CH3:34])[CH2:35][CH3:36])[CH3:37].[CH3:18][O:19][C:20]([CH2:21][c:22]1[c:23]([F:29])[cH:24][c:25]([I:28])[cH:26][cH:27]1)=[O:30].[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH3:43].[CH3:44][CH2:45][CH2:46][CH2:47][CH2:48][CH3:49].[Cu:50][I:51].[Pd:52]([Cl:53])[Cl:54].[c:55]1([P:56]([c:57]2[cH:58][cH:59][cH:60][cH:61][cH:62]2)[c:63]2[cH:64][cH:65][cH:66][cH:67][cH:68]2)[cH:69][cH:70][cH:71][cH:72][cH:73]1.[c:74]1([P:75]([c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)[c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)[cH:88][cH:89][cH:90][cH:91][cH:92]1>>[C:1](#[C:2][c:25]1[cH:24][c:23]([F:29])[c:22]([CH2:21][C:20]([O:19][CH3:18])=[O:30])[cH:27][cH:26]1)[c:3]1[cH:4][c:5]2[c:10]([c:11]([OH:13])[cH:12]1)[O:9][C:8]([CH3:14])([CH3:15])[CH2:7][C:6]2([CH3:16])[CH3:17]

Participants

9

Reactant 8

HCID 8058HexaneHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 11776Triphenylphosphine2×HCID 24290Palladium ChlorideHCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)HCID 187102252-Fluoro-4-iodo phenyl acetic acid methyl esterHCID 211072286-Ethynyl-8-hydroxy-2,2,4,4-tetramethyl-chroman

Product 1

HCID 69075483[2-Fluoro-4-(8-hydroxy-2,2,4,4-tetramethyl-chroman-6-ylethynyl)phenyl]-acetic acid methyl ester

Sources & evidence

ORD record
ord-493d5458a13548e38f1e1bb7f6558a41
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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