4O8

{2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid

Created:	2013-07-18
Last modified:	2014-04-30

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1 entries where 4O8 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 4O8

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Chemical Component Summary
Name	{2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[2-[[4-bromanyl-2,6-bis(fluoranyl)phenyl]methylcarbamoyl]-5-chloranyl-phenoxy]ethanoic acid
Formula	C₁₆ H₁₁ Br Cl F₂ N O₄
Molecular Weight	434.617
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1c(c(F)cc(Br)c1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
SMILES	CACTVS	3.385	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)cc(Br)cc2F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(cc(cc2F)Br)F
Canonical SMILES	CACTVS	3.385	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)cc(Br)cc2F
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(cc(cc2F)Br)F
InChI	InChI	1.03	InChI=1S/C16H11BrClF2NO4/c17-8-3-12(19)11(13(20)4-8)6-21-16(24)10-2-1-9(18)5-14(10)25-7-15(22)23/h1-5H,6-7H2,(H,21,24)(H,22,23)
InChIKey	InChI	1.03	ITCYRGAOHOZIOB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	72836894

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