9QY

methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate

Created:2017-06-01
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count48
Aromatic Bond Count17
2D diagram of 9QY

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Chemical Component Summary

Namemethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
Synonymsresorcinylic inhibitor BnIm
Systematic Name (OpenEye OEToolkits)methyl 3-chloranyl-4,6-bis(oxidanyl)-2-[2-[1-(phenylmethyl)imidazol-2-yl]ethyl]benzoate
FormulaC20 H19 Cl N2 O4
Molecular Weight386.829
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COC(=O)c3c(cc(c(c3CCc2nccn2Cc1ccccc1)Cl)O)O
SMILESCACTVS3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccccc3
SMILESOpenEye OEToolkits2.0.6COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)Cl)O)O
Canonical SMILESCACTVS3.385 COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.6 COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)Cl)O)O
InChIInChI1.03 InChI=1S/C20H19ClN2O4/c1-27-20(26)18-14(19(21)16(25)11-15(18)24)7-8-17-22-9-10-23(17)12-13-5-3-2-4-6-13/h2-6,9-11,24-25H,7-8,12H2,1H3
InChIKeyInChI1.03 NCWIQXPFJORNJP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3426787
PubChem 60165612
ChEMBL CHEMBL3426787