tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate

C24H22N2O6 — CID 174534925

IUPACtert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C24H22N2O6/c1-24(2,3)32-31-23(28)20-14-11-18(16-9-12-19(13-10-16)26(29)30)15-21(20)25-22(27)17-7-5-4-6-8-17/h4-15H,1-3H3,(H,25,27)
InChIKeyJBYUFPHNZDJLOT-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate

tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate (PubChem CID 174534925) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate
PubChem CID174534925
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Nametert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C24H22N2O6/c1-24(2,3)32-31-23(28)20-14-11-18(16-9-12-19(13-10-16)26(29)30)15-21(20)25-22(27)17-7-5-4-6-8-17/h4-15H,1-3H3,(H,25,27)
InChIKeyJBYUFPHNZDJLOT-UHFFFAOYSA-N
XLogP5.40
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate
CID 174535053
tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate
CID 174535068
tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate
CID 174534919
tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate
CID 174534950
N-(2-acetyl-5-nitrophenyl)benzamide
CID 154214171
2-benzamido-4-(4-nitrophenoxy)benzoic acid
CID 67343170
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
N-(2-chloro-5-nitrophenyl)-4-phenylbenzamide
CID 5222418
methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 69206811
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
methyl 2-[(3,5-dichlorobenzoyl)amino]-4-phenylbenzoate
CID 146601280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate?
The IUPAC name of tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate (CID 174534925) is tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate?
The canonical SMILES for tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate?
The InChIKey is JBYUFPHNZDJLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-24(2,3)32-31-23(28)20-14-11-18(16-9-12-19(13-10-16)26(29)30)15-21(20)25-22(27)17-7-5-4-6-8-17/h4-15H,1-3H3,(H,25,27).
What are the key properties of tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate?
tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate has a molecular weight of 434.45 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate is sourced from PubChem (CID 174534925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).