MB 07344

Synopsis, Chemistry

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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

MB-07344

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 Formula	C₁₉H₂₅O₅P
Molecular Weight	364.4 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	364.14396089 g/mol
Monoisotopic Mass	364.14396089 g/mol
Topological Polar Surface Area	87 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	451
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