1YQ

(2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile

Created:	2013-08-07
Last modified:	2020-06-05

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1 entries where 1YQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	12

2D diagram of 1YQ

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Chemical Component Summary
Name	(2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
Synonyms	(E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile
Systematic Name (OpenEye OEToolkits)	(E)-3-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-chloranyl-phenoxy]phenyl]prop-2-enenitrile
Formula	C₂₁ H₁₆ Cl N₃ O₄
Molecular Weight	409.822
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#C\C=C\c3cc(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)ccc3
SMILES	CACTVS	3.385	Clc1ccc(Oc2cccc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)Cl)C=CC#N
Canonical SMILES	CACTVS	3.385	Clc1ccc(Oc2cccc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)Cl)/C=C/C#N
InChI	InChI	1.03	InChI=1S/C21H16ClN3O4/c22-16-6-7-18(29-17-5-1-3-15(13-17)4-2-9-23)19(14-16)28-12-11-25-10-8-20(26)24-21(25)27/h1-8,10,13-14H,11-12H2,(H,24,26,27)/b4-2+
InChIKey	InChI	1.03	AXHHDHSEUVTPBV-DUXPYHPUSA-N

Related Resource References

Resource Name	Reference
PubChem	56925784
ChEMBL	CHEMBL1923489

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