tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate

C26H25NO5 — CID 174534950

IUPACtert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(/C=C/c2ccccc2O)cc1NC(=O)c1ccccc1
InChIInChI=1S/C26H25NO5/c1-26(2,3)32-31-25(30)21-16-14-18(13-15-19-9-7-8-12-23(19)28)17-22(21)27-24(29)20-10-5-4-6-11-20/h4-17,28H,1-3H3,(H,27,29)/b15-13+
InChIKeyFATVWRLIYKCKOK-FYWRMAATSA-N
MW431.49 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate

tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate (PubChem CID 174534950) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate
PubChem CID174534950
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Nametert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(/C=C/c2ccccc2O)cc1NC(=O)c1ccccc1
InChIInChI=1S/C26H25NO5/c1-26(2,3)32-31-25(30)21-16-14-18(13-15-19-9-7-8-12-23(19)28)17-22(21)27-24(29)20-10-5-4-6-11-20/h4-17,28H,1-3H3,(H,27,29)/b15-13+
InChIKeyFATVWRLIYKCKOK-FYWRMAATSA-N
XLogP5.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)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

tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate
CID 174534925
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-(3-nitrophenoxy)benzenecarboperoxoate
CID 174535053
tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate
CID 140539352
tert-butyl 2-benzamido-4-[2-(2-oxo-1,3-dihydroindol-6-yl)ethenyl]benzoate
CID 67343578
4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175252681
2-benzamido-4-[(E)-2-(3,5-dichlorophenyl)ethenyl]benzoic acid
CID 69093707
tert-butyl 4-[2-[2-[(2,6-dichlorobenzoyl)amino]phenyl]ethenyl]benzenecarboperoxoate
CID 174548832
2-[(4-chlorobenzoyl)amino]-4-(2-phenylethenyl)benzoic acid
CID 174534912
tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
CID 67342390
4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175255475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate?
The IUPAC name of tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate (CID 174534950) is tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate?
The canonical SMILES for tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccc(/C=C/c2ccccc2O)cc1NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate?
The InChIKey is FATVWRLIYKCKOK-FYWRMAATSA-N. The full InChI is InChI=1S/C26H25NO5/c1-26(2,3)32-31-25(30)21-16-14-18(13-15-19-9-7-8-12-23(19)28)17-22(21)27-24(29)20-10-5-4-6-11-20/h4-17,28H,1-3H3,(H,27,29)/b15-13+.
What are the key properties of tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate?
tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate has a molecular weight of 431.49 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate is sourced from PubChem (CID 174534950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).