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2D Structure
Also known as: 209860-88-8, Tafluprost (free acid), Afp-172, Unii-wtv8epz396, Wtv8epz396, 5-heptenoic acid, 7-((1r,2r,3r,5s)-2-((1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, (5z)-
Molecular Formula
C22H28F2O5
Molecular Weight
410.5  g/mol
InChI Key
KIQXRQVVYTYYAZ-VKVYFNERSA-N
FDA UNII
WTV8EPZ396

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
2.1.2 InChI
InChI=1S/C22H28F2O5/c23-22(24,15-29-16-8-4-3-5-9-16)13-12-18-17(19(25)14-20(18)26)10-6-1-2-7-11-21(27)28/h1,3-6,8-9,12-13,17-20,25-26H,2,7,10-11,14-15H2,(H,27,28)/b6-1-,13-12+/t17-,18-,19+,20-/m1/s1
2.1.3 InChI Key
KIQXRQVVYTYYAZ-VKVYFNERSA-N
2.1.4 Canonical SMILES
C1C(C(C(C1O)C=CC(COC2=CC=CC=C2)(F)F)CC=CCCCC(=O)O)O
2.1.5 Isomeric SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/C(COC2=CC=CC=C2)(F)F)C/C=C\CCCC(=O)O)O
2.2 Other Identifiers
2.2.1 UNII
WTV8EPZ396
2.3 Synonyms
2.3.1 MeSH Synonyms

1. (5z)-7-((1r,2r, 3r,5s)-2-((1e)-3,3-difluoro-4-phenoxy -1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoic Acid

2. 7-(2-(3,3-difluoro-4-phenoxy -1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoic Acid

3. Afp-172

2.3.2 Depositor-Supplied Synonyms

1. 209860-88-8

2. Tafluprost (free Acid)

3. Afp-172

4. Unii-wtv8epz396

5. Wtv8epz396

6. 5-heptenoic Acid, 7-((1r,2r,3r,5s)-2-((1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, (5z)-

7. (z)-7-((1r,2r,3r,5s)-2-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic Acid

8. 5-heptenoic Acid, 7-[(1r,2r,3r,5s)-2-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, (5z)-

9. 9alpha,11alpha-dihydroxy-15,15-difluoro-16-phenoxy-17,18,19,20-tetranor-prosta-5z,13e-dien-1-oic Acid

10. Tafluprostacid

11. Taluprost Acid

12. Gtpl7452

13. Schembl5575658

14. Afp-175

15. Hms3649d22

16. (z)-7-[(1r,2r,3r,5s)-2-[(e)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic Acid

17. Amy30133

18. Ex-a4658

19. Hy-b0601

20. Zinc34059866

21. Bt179039

22. Cs-0092969

23. E72629

24. Sr-01000946706

25. J-502621

26. Sr-01000946706-1

27. Q27088924

28. (5e)-7-{2-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoic Acid

29. (5z)-7-((1r,2r,3r,5s)-2-((e)-3,3-difluoro-4-phenoxybut-1-enyl)-3,5-dihydroxycyclopentyl)hept-5-enoic Acid

30. (z)-7-((1r,2r,3r,5s)-2-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxy Cyclopentyl)hept-5-enoic Acid

31. (z)-7-((1r,2r,3r,s)-2-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxy Cyclopentyl)hept-5-enoic Acid

32. (z)-7-[(1r,2r,3r,5s)-2-[(e)-3,3-difluoro-4-(phenoxy)but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic Acid

33. 16-phenoxy-15-deoxy-15,15-difluoro-17,18,19,20-tetranor-prostaglandin F2 Inverted Exclamation Marka

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 410.5 g/mol
Molecular Formula C22H28F2O5
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass410.19048031 g/mol
Monoisotopic Mass410.19048031 g/mol
Topological Polar Surface Area87 Ų
Heavy Atom Count29
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1