HK4

4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol

Created:2012-07-02
Last modified:  2012-07-02

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count0
Bond Count48
Aromatic Bond Count17
2D diagram of HK4

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Chemical Component Summary

Name4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol
Systematic Name (OpenEye OEToolkits)4-[2-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxy-phenol
FormulaC21 H18 N2 O4
Molecular Weight362.379
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc4ccc(C#Cc1c3c(nn1)c2cc(OC)c(OC)cc2C3)cc4OC
SMILESCACTVS3.370COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34
SMILESOpenEye OEToolkits1.7.6COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4C3)OC)OC
Canonical SMILESCACTVS3.370 COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34
Canonical SMILESOpenEye OEToolkits1.7.6 COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4C3)OC)OC
InChIInChI1.03 InChI=1S/C21H18N2O4/c1-25-18-8-12(5-7-17(18)24)4-6-16-15-9-13-10-19(26-2)20(27-3)11-14(13)21(15)23-22-16/h5,7-8,10-11,24H,9H2,1-3H3,(H,22,23)
InChIKeyInChI1.03 MPWLZTAOZDBWMH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL248396
PubChem 44443175
ChEMBL CHEMBL248396