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Also known as: 106685-41-0, Adapalene methyl ester, Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthoate, Mehtyl 6-[3-(1-adamanty)-4-methoxy phenyl]-2-naphthoate, Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate, W05xv3tpp3
Molecular Formula
C29H30O3
Molecular Weight
426.5  g/mol
InChI Key
PGXNMQBGOVUZNC-UHFFFAOYSA-N
FDA UNII
W05XV3TPP3

CAS 106685-41-0
1 2D Structure

CAS 106685-41-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
2.1.2 InChI
InChI=1S/C29H30O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20H,9-11,15-17H2,1-2H3
2.1.3 InChI Key
PGXNMQBGOVUZNC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)OC)C45CC6CC(C4)CC(C6)C5
2.2 Other Identifiers
2.2.1 UNII
W05XV3TPP3
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 106685-41-0

2. Adapalene Methyl Ester

3. Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthoate

4. Mehtyl 6-[3-(1-adamanty)-4-methoxy Phenyl]-2-naphthoate

5. Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

6. W05xv3tpp3

7. Adapalene Related Compound B [usp-rs]

8. Methyl 6-(3-(1-adamantyl)-4-methoxyphenyl)-2-naphthoate

9. Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthoate (adapalene Methyl Ester)

10. Unii-w05xv3tpp3

11. Adapalene Related Compound B

12. Adapalene Methyl Ester-[d6]

13. Schembl641921

14. Dtxsid00441277

15. Adapalene Related Compound B [usp]

16. Fd7378

17. Mfcd08063923

18. Zinc21992379

19. Akos015851510

20. Akos015895357

21. Ac-3392

22. As-16094

23. Db-040697

24. Cs-0150365

25. Ft-0642627

26. J3.522.343f

27. C71262

28. 685m410

29. A801484

30. Adapalene Related Compound B [usp Impurity]

31. Q-101320

32. Methyl 6-[3-(1-adamantyl)-4-methoxyphenyl]-2naphthoate

33. Methyl 6-[3-(1-adamanty)-4-methoxy Phenyl]-2-naphthoate

34. Methyl6-(3-(adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate

35. Methyl 3-o-(n-acetyl-?-d-glucosaminyl)-?-d-galactopyranoside

36. 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic Acid Methyl Ester

37. Methyl 6-(4-methoxy-3-tricyclo(3.3.1.13,7)dec-1-ylphenyl)-2-naphthalenecarboxylate

38. Methyl 6-[4-methoxy-3-(tricyclo[3.3.1.1~3,7~]decan-1-yl)phenyl]naphthalene-2-carboxylate

39. 2-naphthalenecarboxylic Acid, 6-(4-methoxy-3-tricyclo(3.3.1.1(sup 3,7))dec-1-ylphenyl)-, Methyl Ester

40. 2-naphthalenecarboxylic Acid, 6-(4-methoxy-3-tricyclo(3.3.1.13,7)dec-1-ylphenyl)-, Methyl Ester

41. Methyl 6-(4-methoxy-3-tricyclo(3.3.1.1(sup 3,7))dec-1-ylphenyl)-2-naphthalenecarboxylate

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 426.5 g/mol
Molecular Formula C29H30O3
XLogP38
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass426.21949481 g/mol
Monoisotopic Mass426.21949481 g/mol
Topological Polar Surface Area35.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity659
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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