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Also known as: Embeconazole [inn], Cs-758, 329744-44-7, R-120758, 02b953tlai, 4-[(1e,3e)-4-[5-[(2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile

Molecular Formula

C₂₇H₂₅F₃N₄O₃S

Molecular Weight

542.6 g/mol

InChI Key

XSRKBFUVSRRJDX-ILLAMVBCSA-N

FDA UNII

02B953TLAI

1 2D Structure

Embeconazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(1E,3E)-4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile

2.1.2 InChI

InChI=1S/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)23-9-8-21(28)11-25(23)30)38-22-13-36-26(37-14-22)5-3-2-4-20-7-6-19(12-31)10-24(20)29/h2-11,16-18,22,26,35H,13-15H2,1H3/b4-2+,5-3+/t18-,22?,26?,27-/m1/s1

2.1.3 InChI Key

XSRKBFUVSRRJDX-ILLAMVBCSA-N

2.1.4 Canonical SMILES

CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SC3COC(OC3)C=CC=CC4=C(C=C(C=C4)C#N)F

2.1.5 Isomeric SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SC3COC(OC3)/C=C/C=C/C4=C(C=C(C=C4)C#N)F

2.2 Other Identifiers

2.2.1 UNII

02B953TLAI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cs-758

2. R-120758

2.3.2 Depositor-Supplied Synonyms

1. Embeconazole [inn]

2. Cs-758

3. 329744-44-7

4. R-120758

5. 02b953tlai

6. 4-[(1e,3e)-4-[5-[(2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile

7. Unii-02b953tlai

8. 4-((1e,3e)-4-(trans-5-(((1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl)thio)-1,3-dioxan-2-yl)-1,3-butadienyl)-3-fluorobenzonitrile

9. 4-[(1e,3e)-4-[trans-5-[[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]thio]-1,3-dioxan-2-yl]-1,3-butadienyl]-3-fluorobenzonitrile

10. Chembl475786

11. Schembl2927801

12. Schembl2927804

13. Schembl2927807

14. Schembl4681178

15. Cs-758, R-120758

16. Q27231514

17. (2r,3r)-1-(1h-1,2,4-triazole-1-yl)-2-(2,4-difluorophenyl)-3-[2alpha-[(1e,3e)-4-(2-fluoro-4-cyanophenyl)-1,3-butadienyl]-1,3-dioxane-5beta-ylthio]-2-butanol

18. (2r,3r)-3-[[trans-2-[(1e,3e)-4-(4-cyano-2-fluorophenyl)-1,3-butadien-1-yl]-1,3-dioxan-5-yl]thio]-2-(2,4-difluorophenyl)-1-(1-h-1,2,4-triazol-1-yl)-2-butanol

19. (2r,3r)-3-[[trans-2-[(1e,3e)-4-(4-cyano-2-fluorophenyl)-1,3-butadien-1-yl]-1,3-dioxan-5-yl]thio]-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol

20. 4-((1e,3e)-4-(trans-5-(((2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1h-1,2,4-triazol-1-yl)butan-2-yl)sulfanyl)-1,3-dioxan-2-yl)buta-1,3-dien-1-yl)-3-fluorobenzonitrile

21. 4-[(1e,3e)-4-[5-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluoro-benzonitrile

22. Benzonitrile, 4-[(1e,3e)-4-[5-[[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]thio]-1,3-dioxan-2-yl]-1,3-butadienyl]-3-fluoro-

2.4 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₅F₃N₄O₃S
Molecular Weight	542.6 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	542.15994633 g/mol
Monoisotopic Mass	542.15994633 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	868
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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