5ES

4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol

Created:	2015-09-17
Last modified:	2016-05-04

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1 entries where 5ES is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	24

2D diagram of 5ES

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Chemical Component Summary
Name	4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol
Systematic Name (OpenEye OEToolkits)	4-[2-[3-[(4-fluorophenyl)amino]phenyl]-1-(4-hydroxyphenyl)ethenyl]phenol
Formula	C₂₆ H₂₀ F N O₂
Molecular Weight	397.441
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)/C(c2ccc(O)cc2)=C/c3cc(ccc3)Nc4ccc(cc4)F
SMILES	CACTVS	3.385	Oc1ccc(cc1)C(=Cc2cccc(Nc3ccc(F)cc3)c2)c4ccc(O)cc4
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Nc2ccc(cc2)F)C=C(c3ccc(cc3)O)c4ccc(cc4)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(cc1)C(=Cc2cccc(Nc3ccc(F)cc3)c2)c4ccc(O)cc4
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Nc2ccc(cc2)F)C=C(c3ccc(cc3)O)c4ccc(cc4)O
InChI	InChI	1.03	InChI=1S/C26H20FNO2/c27-21-8-10-22(11-9-21)28-23-3-1-2-18(16-23)17-26(19-4-12-24(29)13-5-19)20-6-14-25(30)15-7-20/h1-17,28-30H
InChIKey	InChI	1.03	PJUDSSOOWSZVCM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118988378

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