4-[3-isopropyl-5-(4-methoxycarbonylmethoxy-2,6-dimethylbenzyl)-2-methoxymethoxyphenylethynyl]-benzoic acid methyl ester

Base Information

• Chemical Name: 4-[3-isopropyl-5-(4-methoxycarbonylmethoxy-2,6-dimethylbenzyl)-2-methoxymethoxyphenylethynyl]-benzoic acid methyl ester
• CAS No.: 851227-27-5
• Molecular Formula: C₃₃H₃₆O₇
• Molecular Weight: 544.645

Synonyms:4-[3-isopropyl-5-(4-methoxycarbonylmethoxy-2,6-dimethylbenzyl)-2-methoxymethoxyphenylethynyl]-benzoic acid methyl ester

Chemical Property of 4-[3-isopropyl-5-(4-methoxycarbonylmethoxy-2,6-dimethylbenzyl)-2-methoxymethoxyphenylethynyl]-benzoic acid methyl ester

Chemical Property:

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Technology Process of 4-[3-isopropyl-5-(4-methoxycarbonylmethoxy-2,6-dimethylbenzyl)-2-methoxymethoxyphenylethynyl]-benzoic acid methyl ester

There total 4 articles about 4-[3-isopropyl-5-(4-methoxycarbonylmethoxy-2,6-dimethylbenzyl)-2-methoxymethoxyphenylethynyl]-benzoic acid methyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 45.0%

4-ethynylbenzoic acid methyl ester (3034-86-4) + [4-(3-iodo-5-isopropyl-4-methoxymethoxybenzyl)-3,5-dimethylphenoxy]acetic acid methyl ester (446312-35-2) → 4-[3-isopropyl-5-(4-methoxycarbonylmethoxy-2,6-dimethylbenzyl)-2-methoxymethoxyphenylethynyl]-benzoic acid methyl ester (851227-27-5)

Guidance literature:

4-ethynylbenzoic acid methyl ester; With potassium hexamethylsilazane; In tetrahydrofuran; toluene; at -78 ℃; for 0.5h;

With 9-methoxy-9-BBN; In tetrahydrofuran; hexane; toluene; at -78 ℃; for 2h;

[4-(3-iodo-5-isopropyl-4-methoxymethoxybenzyl)-3,5-dimethylphenoxy]acetic acid methyl ester; With bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; hexane; toluene; for 18h; Heating;

DOI:10.1021/ja0440093

Reference yield:

[4-(3-isopropyl-4-methoxymethoxybenzyl)-3,5-dimethylphenoxy]acetic acid methyl ester (851227-20-8) → 4-[3-isopropyl-5-(4-methoxycarbonylmethoxy-2,6-dimethylbenzyl)-2-methoxymethoxyphenylethynyl]-benzoic acid methyl ester (851227-27-5)

Guidance literature:

Multi-step reaction with 4 steps

1.1: 99 percent / aq. HCl / tetrahydrofuran; methanol / 6 h / 20 °C

2.1: 61 percent / ICl; Et₃N / tetrahydrofuran; CH₂Cl₂ / -40 - 20 °C

3.1: 88 percent / Cs₂CO₃ / dimethylformamide / 0 - 20 °C

4.1: KHMDS / tetrahydrofuran; toluene / 0.5 h / -78 °C

4.2: methoxy-9-BBN / tetrahydrofuran; toluene; hexane / 2 h / -78 °C

4.3: 45 percent / PdCl₂(PPh₃)2 / tetrahydrofuran; toluene; hexane / 18 h / Heating

With hydrogenchloride; Iodine monochloride; potassium hexamethylsilazane; caesium carbonate; triethylamine; In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide; toluene; 4.3: Suzuki-Miyaura coupling;

DOI:10.1021/ja0440093

Reference yield:

[4-(4-hydroxy-3-iodo-5-isopropylbenzyl)-3,5-dimethylphenoxy]acetic acid methyl ester (851227-21-9) → 4-[3-isopropyl-5-(4-methoxycarbonylmethoxy-2,6-dimethylbenzyl)-2-methoxymethoxyphenylethynyl]-benzoic acid methyl ester (851227-27-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 88 percent / Cs₂CO₃ / dimethylformamide / 0 - 20 °C

2.1: KHMDS / tetrahydrofuran; toluene / 0.5 h / -78 °C

2.2: methoxy-9-BBN / tetrahydrofuran; toluene; hexane / 2 h / -78 °C

2.3: 45 percent / PdCl₂(PPh₃)2 / tetrahydrofuran; toluene; hexane / 18 h / Heating

With potassium hexamethylsilazane; caesium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; toluene; 2.3: Suzuki-Miyaura coupling;

DOI:10.1021/ja0440093

upstream raw materials:

4-ethynylbenzoic acid methyl ester

[4-(3-iodo-5-isopropyl-4-methoxymethoxybenzyl)-3,5-dimethylphenoxy]acetic acid methyl ester

[4-(3-isopropyl-4-methoxymethoxybenzyl)-3,5-dimethylphenoxy]acetic acid methyl ester

[4-(4-hydroxy-3-iodo-5-isopropylbenzyl)-3,5-dimethylphenoxy]acetic acid methyl ester

Downstream raw materials:

4-[2-hydroxy-3-isopropyl-5-(4-methoxycarbonylmethoxy-2,6-dimethyl-benzyl)-phenylethynyl]-benzoic acid methyl ester

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