CAS 153559-45-6

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Also known as: 153559-45-6, Methyl 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]benzoate, Methyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate, Methyl 4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)benzoate, Methyl 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl] benzoate, Dyvlpjyigjzakf-uhfffaoysa-n

Molecular Formula

C₂₄H₂₈O₃

Molecular Weight

364.5 g/mol

InChI Key

DYVLPJYIGJZAKF-UHFFFAOYSA-N

1 2D Structure

CAS 153559-45-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate

2.1.2 InChI

InChI=1S/C24H28O3/c1-15-13-19-20(24(4,5)12-11-23(19,2)3)14-18(15)21(25)16-7-9-17(10-8-16)22(26)27-6/h7-10,13-14H,11-12H2,1-6H3

2.1.3 InChI Key

DYVLPJYIGJZAKF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC2=C(C=C1C(=O)C3=CC=C(C=C3)C(=O)OC)C(CCC2(C)C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 153559-45-6

2. Methyl 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]benzoate

3. Methyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate

4. Methyl 4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)benzoate

5. Methyl 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl] Benzoate

6. Dyvlpjyigjzakf-uhfffaoysa-n

7. C24h28o3

8. Schembl3982018

9. Dtxsid50471185

10. Amy24855

11. Bcp08505

12. Mfcd12828199

13. Akos015896396

14. Methyl 4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro Naphthalene-2-carbonyl)benzoate

15. Ac-24573

16. As-11441

17. Cs-0188157

18. Pentamethyl-2-naphthalenyl)carbonyl]-,methyl

19. E75997

20. A809438

21. Benzoic Acid,4-[(5,6,7,8-tetrahydro-3,5,5,8,8-

22. Methyl4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoate

23. 4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalene-2carbonyl)-benzoic Acid Methyl Ester

24. Methyl 4-(1,1,4,4,7-pentamethyltetralin-6-carbonyl)benzoate;desmethylene Oxo-bexarotene Methyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₈O₃
Molecular Weight	364.5 g/mol
XLogP3	6.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	43.4
Heavy Atom Count	27
Formal Charge	0
Complexity	568
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1