4-(5-(5,8-Dimethyl-2H-1-benzopyran-3-yl)-1H-pyrrol-2-yl)benzoic acid

Base Information

Chemical Name:4-(5-(5,8-Dimethyl-2H-1-benzopyran-3-yl)-1H-pyrrol-2-yl)benzoic acid
CAS No.:196518-58-8
Molecular Formula:C₂₂H₁₉NO₃
Molecular Weight:345.398
Hs Code.:
UNII:6G6934I9ML
Nikkaji Number:J1.273.371B
Wikidata:Q27264859
ChEMBL ID:CHEMBL158065

Synonyms:ER-41666;UNII-6G6934I9ML;6G6934I9ML;4-(5-(5,8-Dimethyl-2H-1-benzopyran-3-yl)-1H-pyrrol-2-yl)benzoic acid;Benzoic acid, 4-(5-(5,8-dimethyl-2H-1-benzopyran-3-yl)-1H-pyrrol-2-yl)-;196518-58-8;CHEMBL158065;SCHEMBL7730935;Q27264859

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Chemical Property of 4-(5-(5,8-Dimethyl-2H-1-benzopyran-3-yl)-1H-pyrrol-2-yl)benzoic acid

Chemical Property:

XLogP3:4.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:345.13649347
Heavy Atom Count:26
Complexity:552

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC1=C2C=C(COC2=C(C=C1)C)C3=CC=C(N3)C4=CC=C(C=C4)C(=O)O

Technology Process of 4-(5-(5,8-Dimethyl-2H-1-benzopyran-3-yl)-1H-pyrrol-2-yl)benzoic acid

There total 5 articles about 4-(5-(5,8-Dimethyl-2H-1-benzopyran-3-yl)-1H-pyrrol-2-yl)benzoic acid 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:

: 4-[5-(5,8-dimethyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]-benzoic acid methyl ester

: 196518-58-8
4-[5-(5,8-dimethyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]-benzoic acid

Guidance literature:: With sodium hydroxide; In ethanol; for 1h; Heating;
DOI:10.1016/S0960-894X(00)00067-6

Reference yield:

: 5,8-dimethyl-2H-chromene-3-carbaldehyde

: 196518-58-8
4-[5-(5,8-dimethyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]-benzoic acid

Guidance literature:: Multi-step reaction with 5 steps

1: tetrahydrofuran / 2 h / 20 °C

2: MnO₂ / CH₂Cl₂ / 12 h / 20 °C

3: 3-benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride; CH₃COONa / ethanol / 2 h / Heating

4: CH₃COONH₄ / 5 h / Heating

5: aq. NaOH / ethanol / 1 h / Heating

With manganese(IV) oxide; sodium hydroxide; ammonium acetate; sodium acetate; 3-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride; In tetrahydrofuran; ethanol; dichloromethane; 1: Addition / 2: Oxidation / 3: Condensation / 4: Cyclization / 5: Hydrolysis;
DOI:10.1016/S0960-894X(00)00067-6

Reference yield:

: 1-(5,8-dimethyl-2H-chromen-3-yl)-prop-2-en-1-ol

: 196518-58-8
4-[5-(5,8-dimethyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]-benzoic acid

Guidance literature:: Multi-step reaction with 4 steps

1: MnO₂ / CH₂Cl₂ / 12 h / 20 °C

2: 3-benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride; CH₃COONa / ethanol / 2 h / Heating

3: CH₃COONH₄ / 5 h / Heating

4: aq. NaOH / ethanol / 1 h / Heating

With manganese(IV) oxide; sodium hydroxide; ammonium acetate; sodium acetate; 3-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride; In ethanol; dichloromethane; 1: Oxidation / 2: Condensation / 3: Cyclization / 4: Hydrolysis;
DOI:10.1016/S0960-894X(00)00067-6