tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate

C24H22N2O7 — CID 174535053

IUPACtert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C24H22N2O7/c1-24(2,3)33-32-23(28)20-13-12-19(31-18-11-7-10-17(14-18)26(29)30)15-21(20)25-22(27)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,25,27)
InChIKeyDWBLOQPIXDERGV-UHFFFAOYSA-N
MW450.45 g/mol
LogP5.53
Rot. Bonds7

About tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate

tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate (PubChem CID 174535053) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate
PubChem CID174535053
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Nametert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C24H22N2O7/c1-24(2,3)33-32-23(28)20-13-12-19(31-18-11-7-10-17(14-18)26(29)30)15-21(20)25-22(27)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,25,27)
InChIKeyDWBLOQPIXDERGV-UHFFFAOYSA-N
XLogP5.53
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-nitrophenyl)benzenecarboperoxoate
CID 174534925
2-[(3-nitrobenzoyl)amino]-4-phenoxybenzoic acid
CID 67342906
2-benzamido-4-(4-nitrophenoxy)benzoic acid
CID 67343170
tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate
CID 174535068
N-(2-acetyl-5-nitrophenyl)benzamide
CID 154214171
tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate
CID 174534950
N-(2-methylphenyl)-3-(4-nitrophenoxy)benzamide
CID 2989529
N-(3-nitrophenyl)-4-phenoxybenzamide
CID 7965638
methyl 2-benzamido-4-(1H-indol-5-yloxy)benzoate
CID 71169305
methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate
CID 10501491
tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate
CID 174534919
methyl 4-chloro-2-[(3-nitrobenzoyl)amino]benzoate
CID 17409028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate?
The IUPAC name of tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate (CID 174535053) is tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate?
The canonical SMILES for tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate?
The InChIKey is DWBLOQPIXDERGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-24(2,3)33-32-23(28)20-13-12-19(31-18-11-7-10-17(14-18)26(29)30)15-21(20)25-22(27)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,25,27).
What are the key properties of tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate?
tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate has a molecular weight of 450.45 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate is sourced from PubChem (CID 174535053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).