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    CAS 106685-41-0

    BUILDING BLOCK

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    2D Structure
    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
    1 2D Structure

    2D Structure

    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