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Also known as: Doconazole, 59831-63-9, Vr021vc9ty, Cis-1-((4-((4-biphenyloxy)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl)imidazole, R-34000, R 34,000

Molecular Formula

C₂₆H₂₂Cl₂N₂O₃

Molecular Weight

481.4 g/mol

InChI Key

GNZHVEIGGFMLSP-OZXSUGGESA-N

FDA UNII

VR021VC9TY

1 2D Structure

Doconazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole

2.1.2 InChI

InChI=1S/C26H22Cl2N2O3/c27-21-8-11-24(25(28)14-21)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19/h1-14,18,23H,15-17H2/t23-,26-/m0/s1

2.1.3 InChI Key

GNZHVEIGGFMLSP-OZXSUGGESA-N

2.1.4 Canonical SMILES

C1C(OC(O1)(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)COC4=CC=C(C=C4)C5=CC=CC=C5

2.1.5 Isomeric SMILES

C1[C@@H](O[C@@](O1)(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)COC4=CC=C(C=C4)C5=CC=CC=C5

2.2 Other Identifiers

2.2.1 UNII

VR021VC9TY

2.3 Synonyms

2.3.1 MeSH Synonyms

1. R 34000

2.3.2 Depositor-Supplied Synonyms

1. Doconazole

2. 59831-63-9

3. Vr021vc9ty

4. Cis-1-((4-((4-biphenyloxy)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl)imidazole

5. R-34000

6. R 34,000

7. Doconazolum

8. 1-[[(2r,4s)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole

9. 1h-imidazole, 1-((4-(((1,1'-biphenyl)-4-yloxy)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl)-, Cis-

10. Cis-1-((4-(((1,1'-biphenyl)-4-yloxy)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl)-1h-imidazole

11. Doconazole [usan:inn]

12. Doconazol [inn-spanish]

13. Doconazolum [inn-latin]

14. Unii-vr021vc9ty

15. Doconazole [inn]

16. Doconazole (usan/inn)

17. Doconazole [usan]

18. (+/-)-doconazole

19. Schembl397971

20. Doconazole, (+/-)-

21. Chebi:177755

22. Dtxsid701024238

23. Zinc607832

24. D03883

25. R 34000

26. Q27291971

27. 1-[[4beta-[(4-biphenylyloxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2beta-yl]methyl]-1h-imidazole

2.4 Create Date

2007-02-28

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₂Cl₂N₂O₃
Molecular Weight	481.4 g/mol
XLogP3	6.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	480.1007480 g/mol
Monoisotopic Mass	480.1007480 g/mol
Topological Polar Surface Area	45.5 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	614
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1