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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2 entries where T4B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	33

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
Formula	C₃₁ H₂₆ N₂ O₃
Molecular Weight	474.55
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)COc5cccc(c1ccccc1n2nc(c(c2CC)c3ccccc3)c4ccccc4)c5
SMILES	CACTVS	3.341	CCc1n(nc(c2ccccc2)c1c3ccccc3)c4ccccc4c5cccc(OCC(O)=O)c5
SMILES	OpenEye OEToolkits	1.5.0	CCc1c(c(nn1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5
Canonical SMILES	CACTVS	3.341	CCc1n(nc(c2ccccc2)c1c3ccccc3)c4ccccc4c5cccc(OCC(O)=O)c5
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCc1c(c(nn1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	SJRVJRYZAQYCEE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL247920
PubChem	16122583
ChEMBL	CHEMBL247920

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