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    MB 07344

    PharmaCompass
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    2D Structure
    Also known as: 852947-39-8, Mb-07344, ((4-(4-hydroxy-3-isopropylbenzyl)-3,5-dimethylphenoxy)methyl)phosphonic acid, R1zw9h43zj, Chembl471488, [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
    Molecular Formula
    C19H25O5P
    Molecular Weight
    364.4  g/mol
    InChI Key
    SVXLLCKJKRYATC-UHFFFAOYSA-N
    FDA UNII
    R1ZW9H43ZJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
    2.1.2 InChI
    InChI=1S/C19H25O5P/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)24-11-25(21,22)23/h5-9,12,20H,10-11H2,1-4H3,(H2,21,22,23)
    2.1.3 InChI Key
    SVXLLCKJKRYATC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCP(=O)(O)O
    2.2 Other Identifiers
    2.2.1 UNII
    R1ZW9H43ZJ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phenoxy Methylphosphonic Acid

    2. Mb 07344

    3. Mb-07344

    4. Mb07344

    2.3.2 Depositor-Supplied Synonyms

    1. 852947-39-8

    2. Mb-07344

    3. ((4-(4-hydroxy-3-isopropylbenzyl)-3,5-dimethylphenoxy)methyl)phosphonic Acid

    4. R1zw9h43zj

    5. Chembl471488

    6. [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic Acid

    7. Unii-r1zw9h43zj

    8. Schembl282003

    9. Dtxsid10234495

    10. Ex-a5301

    11. Wxg00614

    12. Bdbm50242403

    13. As-73398

    14. Hy-19513

    15. Cs-0015612

    16. W19284

    17. Q27287686

    18. (3,5-dimethyl-4-(4-hydroxy-3-isopropylbenzyl)phenoxy)methylphosphonicacid

    19. ((4-(4-hydroxy-3-isopropylbenzyl)-3,5-dimethylphenoxy)methyl)phosphonicacid

    20. [(4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}-3,5-dimethylphenoxy)methyl]phosphonic Acid

    21. [3,5-dimethyl-4-(4''-hydroxy-3''-isopropylbenzyl)phenoxy]methylphosphonicacid

    2.4 Create Date
    2007-02-21
    3 Chemical and Physical Properties
    Molecular Weight 364.4 g/mol
    Molecular Formula C19H25O5P
    XLogP33.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass364.14396089 g/mol
    Monoisotopic Mass364.14396089 g/mol
    Topological Polar Surface Area87 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity451
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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