[4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate

C18H12N2O4 — CID 3236860

IUPAC[4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
SMILESO=C(Oc1ccc(OC(=O)c2ccncc2)cc1)c1ccncc1
InChIInChI=1S/C18H12N2O4/c21-17(13-5-9-19-10-6-13)23-15-1-2-16(4-3-15)24-18(22)14-7-11-20-12-8-14/h1-12H
InChIKeyLGZPECRBROJIHY-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.91
Rot. Bonds4

About [4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate

[4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate (PubChem CID 3236860) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is [4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
PubChem CID3236860
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name[4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
SMILESO=C(Oc1ccc(OC(=O)c2ccncc2)cc1)c1ccncc1
InChIInChI=1S/C18H12N2O4/c21-17(13-5-9-19-10-6-13)23-15-1-2-16(4-3-15)24-18(22)14-7-11-20-12-8-14/h1-12H
InChIKeyLGZPECRBROJIHY-UHFFFAOYSA-N
XLogP2.91
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate?
The IUPAC name of [4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate (CID 3236860) is [4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate is O=C(Oc1ccc(OC(=O)c2ccncc2)cc1)c1ccncc1.
What is the InChIKey of [4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate?
The InChIKey is LGZPECRBROJIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c21-17(13-5-9-19-10-6-13)23-15-1-2-16(4-3-15)24-18(22)14-7-11-20-12-8-14/h1-12H.
What are the key properties of [4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate?
[4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate has a molecular weight of 320.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 3236860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).