506

(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile

Created:2012-09-19
Last modified:  2012-11-30

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count0
Bond Count47
Aromatic Bond Count12
2D diagram of 506

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Chemical Component Summary

Name(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile
Systematic Name (OpenEye OEToolkits)(E)-3-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-fluoranyl-phenoxy]-5-fluoranyl-phenyl]prop-2-enenitrile
FormulaC21 H15 F2 N3 O4
Molecular Weight411.358
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#C\C=C\c3cc(Oc2ccc(F)cc2OCCN1C=CC(=O)NC1=O)cc(F)c3
SMILESCACTVS3.370Fc1ccc(Oc2cc(F)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)C=CC#N
Canonical SMILESCACTVS3.370 Fc1ccc(Oc2cc(F)cc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)/C=C/C#N
InChIInChI1.03 InChI=1S/C21H15F2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
InChIKeyInChI1.03 USRHSVZSPKDGMT-OWOJBTEDSA-N

Related Resource References

Resource NameReference
PubChem 56925786
ChEMBL CHEMBL1923492