[3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate

C24H15N3O6 — CID 90971033

IUPAC[3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
SMILESO=C(Oc1cc(OC(=O)c2ccncc2)cc(OC(=O)c2ccncc2)c1)c1ccncc1
InChIInChI=1S/C24H15N3O6/c28-22(16-1-7-25-8-2-16)31-19-13-20(32-23(29)17-3-9-26-10-4-17)15-21(14-19)33-24(30)18-5-11-27-12-6-18/h1-15H
InChIKeyDGRPQJPARZFUQW-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.53
Rot. Bonds6

About [3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate

[3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate (PubChem CID 90971033) has the molecular formula C24H15N3O6 and a molecular weight of 441.40 g/mol. Its IUPAC name is [3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
PubChem CID90971033
Molecular FormulaC24H15N3O6
Molecular Weight441.40 g/mol
Exact Mass441.10
IUPAC Name[3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
SMILESO=C(Oc1cc(OC(=O)c2ccncc2)cc(OC(=O)c2ccncc2)c1)c1ccncc1
InChIInChI=1S/C24H15N3O6/c28-22(16-1-7-25-8-2-16)31-19-13-20(32-23(29)17-3-9-26-10-4-17)15-21(14-19)33-24(30)18-5-11-27-12-6-18/h1-15H
InChIKeyDGRPQJPARZFUQW-UHFFFAOYSA-N
XLogP3.53
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate?
The IUPAC name of [3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate (CID 90971033) is [3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate?
The canonical SMILES for [3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate is O=C(Oc1cc(OC(=O)c2ccncc2)cc(OC(=O)c2ccncc2)c1)c1ccncc1.
What is the InChIKey of [3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate?
The InChIKey is DGRPQJPARZFUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O6/c28-22(16-1-7-25-8-2-16)31-19-13-20(32-23(29)17-3-9-26-10-4-17)15-21(14-19)33-24(30)18-5-11-27-12-6-18/h1-15H.
What are the key properties of [3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate?
[3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate has a molecular weight of 441.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 90971033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).