31D

4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid

Created:2014-05-16
Last modified:  2015-08-12

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count0
Bond Count57
Aromatic Bond Count18
2D diagram of 31D

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Chemical Component Summary

Name4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
Systematic Name (OpenEye OEToolkits)4-[[2-[(4-tert-butylphenyl)carbonylamino]phenyl]carbonylamino]benzoic acid
FormulaC25 H24 N2 O4
Molecular Weight416.469
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc2ccccc2C(=O)Nc1ccc(C(=O)O)cc1)c3ccc(cc3)C(C)(C)C
SMILESCACTVS3.385CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(=O)O
Canonical SMILESCACTVS3.385 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(=O)O
InChIInChI1.03 InChI=1S/C25H24N2O4/c1-25(2,3)18-12-8-16(9-13-18)22(28)27-21-7-5-4-6-20(21)23(29)26-19-14-10-17(11-15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyInChI1.03 JNIQPWWGQWIPLQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 1255603