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Methyl iodide → Methyl 5-{4-[(4-hydroxyphenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl}-4-pentynoate

HRID 229301
Notes
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Reaction equation

HRID 229301 reaction equation
C(O)(=O)CCC#C.C([O-])([O-])=O.[K+].[K+].CI.I[C:17]1[CH:22]=[CH:21][C:20]([C:23](=[C:31]2[CH2:36][C:35]([CH3:38])([CH3:37])[CH2:34][C:33]([CH3:40])([CH3:39])[CH2:32]2)[C:24]2[CH:29]=[CH:28][C:27]([OH:30])=[CH:26][CH:25]=2)=[CH:19][CH:18]=1.C(N(CC)C(C)C)(C)C.[C:50]([O:56][CH3:57])(=[O:55])[CH2:51][CH2:52][C:53]#[CH:54].[NH4+].[Cl-]>CN(C=O)C.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.[Cu]I.O>[OH:30][C:27]1[CH:26]=[CH:25][C:24]([C:23](=[C:31]2[CH2:32][C:33]([CH3:40])([CH3:39])[CH2:34][C:35]([CH3:38])([CH3:37])[CH2:36]2)[C:20]2[CH:19]=[CH:18][C:17]([C:54]#[C:53][CH2:52][CH2:51][C:50]([O:56][CH3:57])=[O:55])=[CH:22][CH:21]=2)=[CH:29][CH:28]=1
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

12

Reactant 7

HCID 6328Methyl iodideHCID 11430Potassium CarbonateHCID 224644-Pentynoic acidHCID 25517Ammonium ChlorideHCID 81531DiisopropylethylamineHCID 543061Methyl 4-pentynoateHCID 68654546
4-[(4-Iodophenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]phenol

Product 1

HCID 68654330Methyl 5-{4-[(4-hydroxyphenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl}-4-pentynoateYield 76.3%

Reagents, catalysts & solvents 4

HCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)CatalystHCID 178418476HCID 178418476, compoundCatalystHCID 962WaterSolvent2×HCID 6228DimethylformamideSolvent2×

Procedure

4-Pentynoic acid (0.50 g, 5.0 mmol) was dissolved in DMF (15 mL). To this solution was added K2CO3 (2.76 g, 20 mmol) followed by CH3I (0.95 mL, 15 mmol). The reaction mixture was stirred at room temperature overnight. Water was added to dissolve all solid, and the mixture was extracted with ether (2×75 mL). The organic extracts were combined and washed with saturated NaHCO3, water, brine and dried over Na2SO4, filtered, and the filtrate was concentrated to give the crude methyl 4-pentynoate as colorless oil (0.29 g, 52%). To a degassed solution of 4-[(4-Iodophenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]phenol (144) (0.25 g, 0.56 mmol) in DMF (5 mL) were added Pd(PPh3)2Cl2 (40 mg, 0.06 mmol), CuI (11 mg, 0.06 mmol), N,N-diisopropylethylamine (0.45 mL, 2.52 mmol) and methyl 4-pentynoate (0.15 g). The reaction mixture was stirred at room temperature overnight, poured into saturated aqueous NH4Cl (15 mL) and water (5 mL), extracted with ethyl acetate (2×50 mL). The combined organic phase was washed with water, brine, dried over Na2SO4, filtered, and the filtrate was concentrated to give the crude product as brown oil. The crude product was purified by chromatography on a silica gel column eluted with a gradient from hexanes to 20% EtOAc in hexanes to give a light brown solid. The solid was triturated with hot hexanes containing 1% to afford 184 mg (76%) of the title compound (243) as off-white solid. mp 159-160° C. 1H NMR (400 MHz, CDCl3): δ 0.90 (s, 6H), 0.91 (s, 6H), 1.27 (s, 2H), 1.92 (s, 2H), 1.96 (s, 2H), 2.55-2.65 (m, 2H), 2.65-2.75 (m, 2H), 3.71 (s, 3H), 4.58 (s, 1H), 6.72 (d, J=8.4 Hz, 2H), 7.00 (d, J=8.4 Hz, 2H), 7.06 (d, J=8.2 Hz, 2H), 7.28 (d, J=8.3 Hz, 2H). LCMS (ESI): m/z 431 (M+H)+, 429 (M−H)−.

Workup

  1. dissolutionto dissolve all solid
  2. extractionthe mixture was extracted with ether (2×75 mL)
  3. washwashed with saturated NaHCO3, water, brine
  4. dry with materialdried over Na2SO4
  5. filtrationfiltered
  6. concentrationthe filtrate was concentrated
  7. customto give the crude methyl 4-pentynoate as colorless oil (0.29 g, 52%)
  8. stirringThe reaction mixture was stirred at room temperature overnight
  9. extractionextracted with ethyl acetate (2×50 mL)
  10. washThe combined organic phase was washed with water, brine
  11. dry with materialdried over Na2SO4
  12. filtrationfiltered
  13. concentrationthe filtrate was concentrated
  14. customto give the crude product as brown oil
  15. customThe crude product was purified by chromatography on a silica gel column
  16. washeluted with a gradient from hexanes to 20% EtOAc in hexanes
  17. customto give a light brown solid
  18. customThe solid was triturated with hot hexanes containing 1%

Sources & evidence

ORD record
ord-44d3f092edef4ff1baa50f1bb3ca420d
Source dataset
uspto-grants-2009_07
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US07560589B2

Reaction notes

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