benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate

C22H20N2O6 — CID 58762836

IUPACbenzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate
SMILESCOOC(c1ccccc1)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C22H20N2O6/c1-28-30-21(17-10-6-3-7-11-17)20(19-13-12-18(14-23-19)24(26)27)22(25)29-15-16-8-4-2-5-9-16/h2-14,20-21H,15H2,1H3
InChIKeyUIRXSIWPUFXOJS-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.14
Rot. Bonds9

About benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate

benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate (PubChem CID 58762836) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate
PubChem CID58762836
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namebenzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate
SMILESCOOC(c1ccccc1)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C22H20N2O6/c1-28-30-21(17-10-6-3-7-11-17)20(19-13-12-18(14-23-19)24(26)27)22(25)29-15-16-8-4-2-5-9-16/h2-14,20-21H,15H2,1H3
InChIKeyUIRXSIWPUFXOJS-UHFFFAOYSA-N
XLogP4.14
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
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'}

Analyze benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate 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

3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid
CID 69115443
2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571604
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271501
(1R)-2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271925
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
CID 118156200
4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462509
methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate
CID 67308359
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate?
The IUPAC name of benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate (CID 58762836) is benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate.
What is the SMILES notation for benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate?
The canonical SMILES for benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate is COOC(c1ccccc1)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate?
The InChIKey is UIRXSIWPUFXOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-28-30-21(17-10-6-3-7-11-17)20(19-13-12-18(14-23-19)24(26)27)22(25)29-15-16-8-4-2-5-9-16/h2-14,20-21H,15H2,1H3.
What are the key properties of benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate?
benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate has a molecular weight of 408.41 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methylperoxy-2-(5-nitro-2-pyridinyl)-3-phenylpropanoate is sourced from PubChem (CID 58762836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).