(4-pyridin-2-ylphenyl) propaneperoxoate

C14H13NO3 — CID 142777114

IUPAC(4-pyridin-2-ylphenyl) propaneperoxoate
SMILESCCC(=O)OOc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C14H13NO3/c1-2-14(16)18-17-12-8-6-11(7-9-12)13-5-3-4-10-15-13/h3-10H,2H2,1H3
InChIKeyQEOOHZJOMBZUEW-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.00
Rot. Bonds4

About (4-pyridin-2-ylphenyl) propaneperoxoate

(4-pyridin-2-ylphenyl) propaneperoxoate (PubChem CID 142777114) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is (4-pyridin-2-ylphenyl) propaneperoxoate.

Molecular Properties

Compound Name(4-pyridin-2-ylphenyl) propaneperoxoate
PubChem CID142777114
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name(4-pyridin-2-ylphenyl) propaneperoxoate
SMILESCCC(=O)OOc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C14H13NO3/c1-2-14(16)18-17-12-8-6-11(7-9-12)13-5-3-4-10-15-13/h3-10H,2H2,1H3
InChIKeyQEOOHZJOMBZUEW-UHFFFAOYSA-N
XLogP3.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
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

(4-pyridin-2-ylphenyl) 2-hydroxyacetate
CID 117051700
2-methyl-2-(4-pyridin-2-ylphenoxy)propanoic acid
CID 58589418
(4-pyridin-2-ylphenyl) 2-hydroxypropanoate
CID 117051698
2-phenylpyridine;propan-2-one
CID 174845023
N-methyl-4-pyridin-2-ylbenzamide
CID 110464841
2-[4-(2-methylpropoxy)phenyl]pyridine
CID 57293788
tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate
CID 57256728
ethyl 3-phenyl-4-(4-pyridin-2-ylphenyl)butanoate
CID 174421102
ethyl 2,3-dihydroxy-3-(4-pyridin-2-ylphenyl)propanoate
CID 171866921
2-oxo-N-[(4-pyridin-2-ylphenyl)methyl]propanamide
CID 110478301
2-methoxy-N-(4-pyridin-2-ylphenyl)acetamide
CID 110460506
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077

Frequently Asked Questions

What is the IUPAC name of (4-pyridin-2-ylphenyl) propaneperoxoate?
The IUPAC name of (4-pyridin-2-ylphenyl) propaneperoxoate (CID 142777114) is (4-pyridin-2-ylphenyl) propaneperoxoate.
What is the SMILES notation for (4-pyridin-2-ylphenyl) propaneperoxoate?
The canonical SMILES for (4-pyridin-2-ylphenyl) propaneperoxoate is CCC(=O)OOc1ccc(-c2ccccn2)cc1.
What is the InChIKey of (4-pyridin-2-ylphenyl) propaneperoxoate?
The InChIKey is QEOOHZJOMBZUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-2-14(16)18-17-12-8-6-11(7-9-12)13-5-3-4-10-15-13/h3-10H,2H2,1H3.
What are the key properties of (4-pyridin-2-ylphenyl) propaneperoxoate?
(4-pyridin-2-ylphenyl) propaneperoxoate has a molecular weight of 243.26 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-2-ylphenyl) propaneperoxoate is sourced from PubChem (CID 142777114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).