T4B

((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLYL)OXY)ACETIC ACID

Created:2006-11-06
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count66
Aromatic Bond Count33
2D diagram of T4B

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Chemical Component Summary

Name((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLYL)OXY)ACETIC ACID
Systematic Name (OpenEye OEToolkits)2-[3-[2-(5-ethyl-3,4-diphenyl-pyrazol-1-yl)phenyl]phenoxy]ethanoic acid
FormulaC31 H26 N2 O3
Molecular Weight474.55
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)COc5cccc(c1ccccc1n2nc(c(c2CC)c3ccccc3)c4ccccc4)c5
SMILESCACTVS3.341CCc1n(nc(c2ccccc2)c1c3ccccc3)c4ccccc4c5cccc(OCC(O)=O)c5
SMILESOpenEye OEToolkits1.5.0CCc1c(c(nn1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5
Canonical SMILESCACTVS3.341 CCc1n(nc(c2ccccc2)c1c3ccccc3)c4ccccc4c5cccc(OCC(O)=O)c5
Canonical SMILESOpenEye OEToolkits1.5.0 CCc1c(c(nn1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5
InChIInChI1.03 InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)
InChIKeyInChI1.03 SJRVJRYZAQYCEE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL247920
PubChem 16122583
ChEMBL CHEMBL247920