D32

(2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid

Created: 2009-04-07
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count61
Aromatic Bond Count18
2D diagram of D32
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Chemical Component Summary

Name(2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid
Systematic Name (OpenEye OEToolkits)2-[2,3-dimethyl-4-[2-prop-2-ynoxy-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-phenoxy]ethanoic acid
FormulaC27 H23 F3 O5 S
Molecular Weight516.529
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04FC(F)(F)c3ccc(OCc2ccc(Sc1c(c(c(OCC(=O)O)cc1)C)C)c(OCC#C)c2)cc3
SMILESCACTVS3.341Cc1c(C)c(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3ccc(cc3)C(F)(F)F)C
Canonical SMILESCACTVS3.341 Cc1c(C)c(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3ccc(cc3)C(F)(F)F)C
InChIInChI1.03 InChI=1S/C27H23F3O5S/c1-4-13-33-23-14-19(15-34-21-8-6-20(7-9-21)27(28,29)30)5-11-25(23)36-24-12-10-22(17(2)18(24)3)35-16-26(31)32/h1,5-12,14H,13,15-16H2,2-3H3,(H,31,32)
InChIKeyInChI1.03 RMMWVBYHCKSFMW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL524063
PubChem 44143317
ChEMBL CHEMBL524063