Q97

4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol

Created:	2011-01-20
Last modified:	2011-06-04

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1 entries where Q97 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	18

2D diagram of Q97

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Chemical Component Summary
Name	4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol
Systematic Name (OpenEye OEToolkits)	4-[(Z)-1-(4-ethoxyphenyl)-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
Formula	C₂₄ H₂₄ O₃
Molecular Weight	360.446
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccc(O)cc3)CC)CC
SMILES	CACTVS	3.370	CCOc1ccc(cc1)C(=C(CC)c2ccc(O)cc2)c3ccc(O)cc3
SMILES	OpenEye OEToolkits	1.7.0	CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCC)c3ccc(cc3)O
Canonical SMILES	CACTVS	3.370	CCOc1ccc(cc1)C(=C(/CC)c2ccc(O)cc2)/c3ccc(O)cc3
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCC)/c3ccc(cc3)O
InChI	InChI	1.03	InChI=1S/C24H24O3/c1-3-23(17-5-11-20(25)12-6-17)24(18-7-13-21(26)14-8-18)19-9-15-22(16-10-19)27-4-2/h5-16,25-26H,3-4H2,1-2H3/b24-23-
InChIKey	InChI	1.03	ARCUKWDDBMOVTN-VHXPQNKSSA-N

Related Resource References

Resource Name	Reference
PubChem	46205471
ChEMBL	CHEMBL1091658

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