2BJ

2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitrobenzoic acid

Created:2011-06-17
Last modified:  2012-12-14

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count50
Aromatic Bond Count18
2D diagram of 2BJ

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Chemical Component Summary

Name2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitrobenzoic acid
Systematic Name (OpenEye OEToolkits)2-[[3-(3,4-dimethylphenoxy)phenyl]carbamoyl]-4-nitro-benzoic acid
FormulaC22 H18 N2 O6
Molecular Weight406.388
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[O-][N+](=O)c1cc(c(C(=O)O)cc1)C(=O)Nc3cccc(Oc2ccc(c(c2)C)C)c3
SMILESCACTVS3.370Cc1ccc(Oc2cccc(NC(=O)c3cc(ccc3C(O)=O)[N+]([O-])=O)c2)cc1C
SMILESOpenEye OEToolkits1.7.2Cc1ccc(cc1C)Oc2cccc(c2)NC(=O)c3cc(ccc3C(=O)O)[N+](=O)[O-]
Canonical SMILESCACTVS3.370 Cc1ccc(Oc2cccc(NC(=O)c3cc(ccc3C(O)=O)[N+]([O-])=O)c2)cc1C
Canonical SMILESOpenEye OEToolkits1.7.2 Cc1ccc(cc1C)Oc2cccc(c2)NC(=O)c3cc(ccc3C(=O)O)[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C22H18N2O6/c1-13-6-8-18(10-14(13)2)30-17-5-3-4-15(11-17)23-21(25)20-12-16(24(28)29)7-9-19(20)22(26)27/h3-12H,1-2H3,(H,23,25)(H,26,27)
InChIKeyInChI1.03 GQGBAJUULMBPOF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 70679346