NEE

1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole

Created:	2012-10-04
Last modified:	2013-03-20

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1 entries where NEE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	17

2D diagram of NEE

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Chemical Component Summary
Name	1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole
Systematic Name (OpenEye OEToolkits)	1-[[3-(4-chloranyl-3,5-dimethyl-phenoxy)phenyl]methyl]imidazole
Formula	C₁₈ H₁₇ Cl N₂ O
Molecular Weight	312.793
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3c(cc(Oc1cc(ccc1)Cn2ccnc2)cc3C)C
SMILES	CACTVS	3.370	Cc1cc(Oc2cccc(Cn3ccnc3)c2)cc(C)c1Cl
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1Cl)C)Oc2cccc(c2)Cn3ccnc3
Canonical SMILES	CACTVS	3.370	Cc1cc(Oc2cccc(Cn3ccnc3)c2)cc(C)c1Cl
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1Cl)C)Oc2cccc(c2)Cn3ccnc3
InChI	InChI	1.03	InChI=1S/C18H17ClN2O/c1-13-8-17(9-14(2)18(13)19)22-16-5-3-4-15(10-16)11-21-7-6-20-12-21/h3-10,12H,11H2,1-2H3
InChIKey	InChI	1.03	KRDUMXYLMIWMMP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71601807
ChEMBL	CHEMBL2326053

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