QSJ

(3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one

Created:2019-12-16
Last modified:  2020-06-24

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count2
Bond Count48
Aromatic Bond Count12
2D diagram of QSJ

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Chemical Component Summary

Name(3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one
Systematic Name (OpenEye OEToolkits)(3~{R},4~{R})-1-[3-[(~{E})-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyl-phenyl]-3,4-bis(oxidanyl)pyrrolidin-2-one
FormulaC20 H20 Cl N O4
Molecular Weight373.83
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2(N1CC(C(C1=O)O)O)cc(c(c(c2)[C@H]=[C@H]c3ccc(cc3)Cl)OC)C
SMILESCACTVS3.385COc1c(C)cc(cc1C=Cc2ccc(Cl)cc2)N3C[CH](O)[CH](O)C3=O
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1OC)C=Cc2ccc(cc2)Cl)N3CC(C(C3=O)O)O
Canonical SMILESCACTVS3.385 COc1c(C)cc(cc1/C=C/c2ccc(Cl)cc2)N3C[C@@H](O)[C@@H](O)C3=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(cc(c1OC)/C=C/c2ccc(cc2)Cl)N3C[C@H]([C@H](C3=O)O)O
InChIInChI1.03 InChI=1S/C20H20ClNO4/c1-12-9-16(22-11-17(23)18(24)20(22)25)10-14(19(12)26-2)6-3-13-4-7-15(21)8-5-13/h3-10,17-18,23-24H,11H2,1-2H3/b6-3+/t17-,18-/m1/s1
InChIKeyInChI1.03 HMEZTOZNZTWJET-YNDRMARASA-N

Related Resource References

Resource NameReference
PubChem 146171269