6XZ

4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one

Created:2016-07-22
Last modified:  2017-07-26

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count53
Aromatic Bond Count12
2D diagram of 6XZ

Chemical Component Summary

Name4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one
Systematic Name (OpenEye OEToolkits)4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one
FormulaC21 H22 N2 O5
Molecular Weight382.41
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34
SMILESOpenEye OEToolkits2.0.5COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c3ccc(c4O)O
Canonical SMILESCACTVS3.385 COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34
Canonical SMILESOpenEye OEToolkits2.0.5 COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c3ccc(c4O)O
InChIInChI1.03 InChI=1S/C21H22N2O5/c1-27-16-4-2-15(3-5-16)23-10-8-22(9-11-23)13-14-12-19(25)28-21-17(14)6-7-18(24)20(21)26/h2-7,12,24,26H,8-11,13H2,1H3
InChIKeyInChI1.03 NSCKGTDRMZINFP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 5574989