tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate

C26H23Cl2NO4 — CID 174548832

IUPACtert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(C=Cc2ccccc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C26H23Cl2NO4/c1-26(2,3)33-32-25(31)19-15-12-17(13-16-19)11-14-18-7-4-5-10-22(18)29-24(30)23-20(27)8-6-9-21(23)28/h4-16H,1-3H3,(H,29,30)
InChIKeyBDRUEDGJWYVQKG-UHFFFAOYSA-N
MW484.38 g/mol
LogP7.30
Rot. Bonds6

About tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate

tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate (PubChem CID 174548832) has the molecular formula C26H23Cl2NO4 and a molecular weight of 484.38 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate
PubChem CID174548832
Molecular FormulaC26H23Cl2NO4
Molecular Weight484.38 g/mol
Exact Mass483.10
IUPAC Nametert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(C=Cc2ccccc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C26H23Cl2NO4/c1-26(2,3)33-32-25(31)19-15-12-17(13-16-19)11-14-18-7-4-5-10-22(18)29-24(30)23-20(27)8-6-9-21(23)28/h4-16H,1-3H3,(H,29,30)
InChIKeyBDRUEDGJWYVQKG-UHFFFAOYSA-N
XLogP7.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 57.30
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzoic acid
CID 174535080
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate
CID 174534950
N-(2-chlorophenyl)-4-(3,3-dimethylbut-1-enyl)benzamide
CID 72771533
N-[2-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]benzamide
CID 166628260
tert-butyl N-[2-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate
CID 154704341
2,6-dichloro-N-(2-methoxyphenyl)benzamide
CID 853872
tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate
CID 174535068
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
2,6-dichloro-N-[2-(methylaminomethyl)phenyl]benzamide
CID 43601063
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
2,6-dichloro-N-(2-propan-2-ylphenyl)benzamide
CID 4547297

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate?
The IUPAC name of tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate (CID 174548832) is tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate?
The canonical SMILES for tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccc(C=Cc2ccccc2NC(=O)c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate?
The InChIKey is BDRUEDGJWYVQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO4/c1-26(2,3)33-32-25(31)19-15-12-17(13-16-19)11-14-18-7-4-5-10-22(18)29-24(30)23-20(27)8-6-9-21(23)28/h4-16H,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate?
tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate has a molecular weight of 484.38 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate is sourced from PubChem (CID 174548832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).