Hexane → {4-[5-(Cyclopropyl-methyl-amino)-4-methoxy-8,8-dimethyl-5,6,7,8-tetrahydro-naphthalen-2-ylethynyl]-2-fluoro-phenyl}-acetic acid methyl ester

HRID 2152653Notes

Reaction equation

HRID 2152653 reaction equation
[CH2:35]([N:36]([CH2:37][CH3:38])[CH2:39][CH3:40])[CH3:41].[CH3:22][O:23][C:24]([CH2:25][c:26]1[c:27]([F:33])[cH:28][c:29]([I:32])[cH:30][cH:31]1)=[O:34].[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH3:47].[CH3:48][CH2:49][CH2:50][CH2:51][CH2:52][CH3:53].[CH:1]1([N:4]([CH:5]2[c:6]3[c:7]([O:19][CH3:20])[cH:8][c:9]([C:17]#[CH:18])[cH:10][c:11]3[C:12]([CH3:15])([CH3:16])[CH2:13][CH2:14]2)[CH3:21])[CH2:2][CH2:3]1.[Cu:54][I:55].[Pd:56]([Cl:57])[Cl:58].[c:59]1([P:60]([c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)[c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)[cH:73][cH:74][cH:75][cH:76][cH:77]1.[c:78]1([P:79]([c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)[c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)[cH:92][cH:93][cH:94][cH:95][cH:96]1>>[CH:1]1([N:4]([CH:5]2[c:6]3[c:7]([O:19][CH3:20])[cH:8][c:9]([C:17]#[C:18][c:29]4[cH:28][c:27]([F:33])[c:26]([CH2:25][C:24]([O:23][CH3:22])=[O:34])[cH:31][cH:30]4)[cH:10][c:11]3[C:12]([CH3:15])([CH3:16])[CH2:13][CH2:14]2)[CH3:21])[CH2:2][CH2:3]1

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 211071945-(Cyclopropyl-methyl-amino)-2-ethynyl-8,8-dimethyl-4-methoxy-5,6,7,8-tetrahydro-naphthalene

Product 1

HCID 69074012{4-[5-(Cyclopropyl-methyl-amino)-4-methoxy-8,8-dimethyl-5,6,7,8-tetrahydro-naphthalen-2-ylethynyl]-2-fluoro-phenyl}-acetic acid methyl ester

Sources & evidence

ORD record
ord-7a194c8d1cea48a490581e76c0244066
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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