Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-, methyl ester
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![Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-, methyl ester structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/69d310f89cdd4f5b9526e45ee249ec70.png "Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-, methyl ester")
Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-, methyl ester
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CAS No:
153559-48-9
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Formula:
C25H30O2
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Chemical Name:
Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-, methyl ester
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Synonyms:
Methyl 4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl)benzoate;Methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-, methyl ester;SCHEMBL2594347;KS-00000PVB;DTXSID10439084;7704AA;ZINC38543893;AKOS015896398;DS-4602
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CAS No:
Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-, methyl ester Basic Attributes
362.5045
362.22500
DTXSID10439084
2916399090
Characteristics
26.3
7.9
1.007±0.06 g/cm3(Predicted)
160-161 °C(Solv: ethyl acetate (141-78-6); methanol (67-56-1))
472.3±44.0 °C(Predicted)
173.2ºC
1.536
Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-, methyl ester Use and Manufacturing
Rectangular plates of compound 35 were found suitable for X-ray diffraction, and a study was conducted. To complete the synthesis of bexarotene, the Friedel-Crafts acylation of 35, by crude mono-methyl-terephthaloyl chloride (36), gave ketone (37) which was converted to alkene ester(38) by a Wittig reaction, and ester 38 was saponified by potassium hydroxide followed by acidification with aqueous hydrochloric acid to give bexarotene (39) (Scheme 2).Rectangular plates of compound 35 were found suitable for X-ray diffraction, and a study was conducted. To complete the synthesis of bexarotene, the Friedel-Crafts acylation of 35, by crude mono-methyl-terephthaloyl chloride (36), gave ketone (37) which was converted to alkene ester(38) by a Wittig reaction, and ester 38 was saponified by potassium hydroxide followed by acidification with aqueous hydrochloric acid to give bexarotene (39) (Scheme 2).
Computed Properties
Molecular Weight:362.5
XLogP3:7.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:362.224580195
Monoisotopic Mass:362.224580195
Topological Polar Surface Area:26.3
Heavy Atom Count:27
Complexity:565
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Latest News on Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-, methyl ester
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