JZE

2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid

Created:	2009-08-19
Last modified:	2011-06-04

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1 entries where JZE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	0
Bond Count	78
Aromatic Bond Count	24

2D diagram of JZE

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Chemical Component Summary
Name	2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
Systematic Name (OpenEye OEToolkits)	2-[[4-[7-[4-[(2-carboxyphenyl)amino]-2,6-dichloro-phenoxy]heptoxy]-3,5-dichloro-phenyl]amino]benzoic acid
Formula	C₃₃ H₃₀ Cl₄ N₂ O₆
Molecular Weight	692.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Clc3cc(cc(Cl)c3OCCCCCCCOc2c(Cl)cc(Nc1ccccc1C(=O)O)cc2Cl)Nc4ccccc4C(=O)O
SMILES	CACTVS	3.352	OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl
Canonical SMILES	CACTVS	3.352	OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl
InChI	InChI	1.03	InChI=1S/C33H30Cl4N2O6/c34-24-16-20(38-28-12-6-4-10-22(28)32(40)41)17-25(35)30(24)44-14-8-2-1-3-9-15-45-31-26(36)18-21(19-27(31)37)39-29-13-7-5-11-23(29)33(42)43/h4-7,10-13,16-19,38-39H,1-3,8-9,14-15H2,(H,40,41)(H,42,43)
InChIKey	InChI	1.03	PVJQFPTYHVNSAO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	25210563

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