8KY

{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenoxy}acetic acid

Created:	2017-02-13
Last modified:	2017-03-01

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2 entries where 8KY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	12

2D diagram of 8KY

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Chemical Component Summary
Name	{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenoxy}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[2-chloranyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]ethanoic acid
Formula	C₂₁ H₂₃ Cl N₂ O₄
Molecular Weight	402.871
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(c1cccc(\C(=C)C)c1)(C)NC(=O)Nc2cc(OCC(=O)O)c(Cl)cc2
SMILES	CACTVS	3.385	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OCC(O)=O)c2
SMILES	OpenEye OEToolkits	2.0.6	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OCC(=O)O)Cl
Canonical SMILES	CACTVS	3.385	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OCC(O)=O)c2
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OCC(=O)O)Cl
InChI	InChI	1.03	InChI=1S/C21H23ClN2O4/c1-13(2)14-6-5-7-15(10-14)21(3,4)24-20(27)23-16-8-9-17(22)18(11-16)28-12-19(25)26/h5-11H,1,12H2,2-4H3,(H,25,26)(H2,23,24,27)
InChIKey	InChI	1.03	NIAYZIDQFFFUTN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	124219488

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