Y5I

3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid

Created:2023-06-12
Last modified:  2024-05-15

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count52
Aromatic Bond Count17
2D diagram of Y5I

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Chemical Component Summary

Name3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid
Systematic Name (OpenEye OEToolkits)3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid
FormulaC21 H20 F2 N2 O4 S
Molecular Weight434.456
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2
SMILESOpenEye OEToolkits2.0.7Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F)CCC(=O)O
Canonical SMILESCACTVS3.385 Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F)CCC(=O)O
InChIInChI1.06 InChI=1S/C21H20F2N2O4S/c1-13-24-25-21(30-13)15-4-7-19(18(23)11-15)29-10-2-9-28-16-6-3-14(17(22)12-16)5-8-20(26)27/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,26,27)
InChIKeyInChI1.06 GKRRPRIZEADZRR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171389950