5KG

4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol

Created:	2015-10-08
Last modified:	2016-05-04

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1 entries where 5KG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	12

2D diagram of 5KG

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Chemical Component Summary
Name	4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol
Systematic Name (OpenEye OEToolkits)	4-[[4-(2-hydroxyethyl)cyclohexylidene]-(4-hydroxyphenyl)methyl]phenol
Formula	C₂₁ H₂₄ O₃
Molecular Weight	324.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)O)/C(c2ccc(cc2)O)=C3\CCC(CC3)CCO
SMILES	CACTVS	3.385	OCC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C(=C2CCC(CC2)CCO)c3ccc(cc3)O)O
Canonical SMILES	CACTVS	3.385	OCC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C(=C2CCC(CC2)CCO)c3ccc(cc3)O)O
InChI	InChI	1.03	InChI=1S/C21H24O3/c22-14-13-15-1-3-16(4-2-15)21(17-5-9-19(23)10-6-17)18-7-11-20(24)12-8-18/h5-12,15,22-24H,1-4,13-14H2
InChIKey	InChI	1.03	YQPOGTYYEGSNFP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	11522679
ChEMBL	CHEMBL205232

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