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

C24H22ClNO4 — CID 174535068

IUPACtert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(-c2cccc(Cl)c2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C24H22ClNO4/c1-24(2,3)30-29-23(28)20-13-12-18(17-10-7-11-19(25)14-17)15-21(20)26-22(27)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,26,27)
InChIKeyKACJXSKGAKIPDT-UHFFFAOYSA-N
MW423.90 g/mol
LogP6.15
Rot. Bonds5

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

tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate (PubChem CID 174535068) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate
PubChem CID174535068
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Nametert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(-c2cccc(Cl)c2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C24H22ClNO4/c1-24(2,3)30-29-23(28)20-13-12-18(17-10-7-11-19(25)14-17)15-21(20)26-22(27)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,26,27)
InChIKeyKACJXSKGAKIPDT-UHFFFAOYSA-N
XLogP6.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate
CID 174534919
tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate
CID 174534950
tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate
CID 174535053
methyl 2-[(3,5-dichlorobenzoyl)amino]-4-phenylbenzoate
CID 146601280
2-benzamido-4-(4-chloro-3-methoxyphenyl)benzoic acid
CID 174641958
3-chloro-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 4592773
tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid
CID 160517661
2-benzamido-4-(3-chloro-4-fluorophenyl)benzoic acid
CID 67341971
4-[[2-chloro-5-(3-chlorophenyl)benzoyl]amino]-3-methylbenzoic acid
CID 78319441
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
3-[[5-(3-chlorophenyl)-2-methylbenzoyl]amino]-4-methylbenzoic acid
CID 78319505

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate?
The IUPAC name of tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate (CID 174535068) is tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate?
The canonical SMILES for tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccc(-c2cccc(Cl)c2)cc1NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate?
The InChIKey is KACJXSKGAKIPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-24(2,3)30-29-23(28)20-13-12-18(17-10-7-11-19(25)14-17)15-21(20)26-22(27)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,26,27).
What are the key properties of tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate?
tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate has a molecular weight of 423.90 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate is sourced from PubChem (CID 174535068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).