TVH

(3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

Created: 2021-01-14
Last modified:  2021-04-07

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count61
Aromatic Bond Count18
2D diagram of TVH
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Chemical Component Summary

Name(3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
Systematic Name (OpenEye OEToolkits)(3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
FormulaC26 H22 Cl2 N2 O5
Molecular Weight513.369
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OCC1(CC1)CO[C]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5
SMILESOpenEye OEToolkits2.0.7c1cc2c(c(c1)Cl)C(N(C2=O)Cc3ccc(cc3)[N+](=O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO
Canonical SMILESCACTVS3.385 OCC1(CC1)CO[C@]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc2c(c(c1)Cl)[C@@](N(C2=O)Cc3ccc(cc3)[N+](=O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO
InChIInChI1.03 InChI=1S/C26H22Cl2N2O5/c27-19-8-6-18(7-9-19)26(35-16-25(15-31)12-13-25)23-21(2-1-3-22(23)28)24(32)29(26)14-17-4-10-20(11-5-17)30(33)34/h1-11,31H,12-16H2/t26-/m1/s1
InChIKeyInChI1.03 DWRQUFAXBKEFJN-AREMUKBSSA-N

Related Resource References

Resource NameReference
PubChem 86763270