W8X

{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid

Created:	2013-07-11
Last modified:	2014-04-30

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2 entries where W8X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	12

2D diagram of W8X

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Chemical Component Summary
Name	{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chloranyl-phenoxy]ethanoic acid
Formula	C₁₆ H₁₃ Br Cl N O₄
Molecular Weight	398.636
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
SMILES	CACTVS	3.385	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)Br
Canonical SMILES	CACTVS	3.385	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)Br
InChI	InChI	1.03	InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21)
InChIKey	InChI	1.03	PAOIFRPAIJVWIK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4128992
PubChem	18468153
ChEMBL	CHEMBL4128992

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