[3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate

C18H14N2O4 — CID 123263800

IUPAC[3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate
SMILESO=C(Oc1cccc(OOCc2ccncc2)c1)c1ccncc1
InChIInChI=1S/C18H14N2O4/c21-18(15-6-10-20-11-7-15)23-16-2-1-3-17(12-16)24-22-13-14-4-8-19-9-5-14/h1-12H,13H2
InChIKeyWDVUQPLQRPVYAK-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.21
Rot. Bonds6

About [3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate

[3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate (PubChem CID 123263800) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is [3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate
PubChem CID123263800
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name[3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate
SMILESO=C(Oc1cccc(OOCc2ccncc2)c1)c1ccncc1
InChIInChI=1S/C18H14N2O4/c21-18(15-6-10-20-11-7-15)23-16-2-1-3-17(12-16)24-22-13-14-4-8-19-9-5-14/h1-12H,13H2
InChIKeyWDVUQPLQRPVYAK-UHFFFAOYSA-N
XLogP3.21
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate?
The IUPAC name of [3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate (CID 123263800) is [3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate?
The canonical SMILES for [3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate is O=C(Oc1cccc(OOCc2ccncc2)c1)c1ccncc1.
What is the InChIKey of [3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate?
The InChIKey is WDVUQPLQRPVYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-18(15-6-10-20-11-7-15)23-16-2-1-3-17(12-16)24-22-13-14-4-8-19-9-5-14/h1-12H,13H2.
What are the key properties of [3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate?
[3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 123263800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).