[4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate

C15H13ClFNO4 — CID 150553712

IUPAC[4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate
SMILESCCC(=O)OOc1ccc(Oc2ncc(F)cc2Cl)cc1C
InChIInChI=1S/C15H13ClFNO4/c1-3-14(19)22-21-13-5-4-11(6-9(13)2)20-15-12(16)7-10(17)8-18-15/h4-8H,3H2,1-2H3
InChIKeyIIKCTQOWQJQFLH-UHFFFAOYSA-N
MW325.72 g/mol
LogP4.22
Rot. Bonds5

About [4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate

[4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate (PubChem CID 150553712) has the molecular formula C15H13ClFNO4 and a molecular weight of 325.72 g/mol. Its IUPAC name is [4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate.

Molecular Properties

Compound Name[4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate
PubChem CID150553712
Molecular FormulaC15H13ClFNO4
Molecular Weight325.72 g/mol
Exact Mass325.05
IUPAC Name[4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate
SMILESCCC(=O)OOc1ccc(Oc2ncc(F)cc2Cl)cc1C
InChIInChI=1S/C15H13ClFNO4/c1-3-14(19)22-21-13-5-4-11(6-9(13)2)20-15-12(16)7-10(17)8-18-15/h4-8H,3H2,1-2H3
InChIKeyIIKCTQOWQJQFLH-UHFFFAOYSA-N
XLogP4.22
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate 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

(2-chloro-4-fluorophenyl) propaneperoxoate
CID 174423371
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate
CID 22070374
5-fluoro-2-(4-fluoro-3-methylphenoxy)pyridine-3-carboxylic acid
CID 114034145
5-chloro-6-(3-fluoro-4-methylphenoxy)pyridine-3-carboxylic acid
CID 107168816
[5-chloro-6-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methanol
CID 107170106
2-(3-chloro-4-fluorophenoxy)-5-fluoropyridine-3-carboxylic acid
CID 67367227
5-chloro-6-(4-fluorophenoxy)pyridine-3-carboxylic acid
CID 16784100
2-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]propanoyl chloride
CID 139638456
2-(4-chlorophenoxy)-5-fluoropyridine-3-carboxylic acid
CID 67531661
3-chloro-4-[(3,5-difluoro-2-pyridinyl)oxy]benzoic acid
CID 112676365
1-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]ethanone
CID 142274002
6-(4-chloro-3-fluorophenoxy)-5-methylpyridine-3-carbaldehyde
CID 82716271

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate?
The IUPAC name of [4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate (CID 150553712) is [4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate.
What is the SMILES notation for [4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate?
The canonical SMILES for [4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate is CCC(=O)OOc1ccc(Oc2ncc(F)cc2Cl)cc1C.
What is the InChIKey of [4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate?
The InChIKey is IIKCTQOWQJQFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO4/c1-3-14(19)22-21-13-5-4-11(6-9(13)2)20-15-12(16)7-10(17)8-18-15/h4-8H,3H2,1-2H3.
What are the key properties of [4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate?
[4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate has a molecular weight of 325.72 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate is sourced from PubChem (CID 150553712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).