[4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate

C28H20N4O5 — CID 139061548

About [4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate

[4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate (PubChem CID 139061548) has the molecular formula C28H20N4O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is [4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate
• PubChem CID: 139061548
• Molecular Formula: C28H20N4O5
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.14
• IUPAC Name: [4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate
• SMILES: Cc1ccc(OC(=O)c2cccnc2)c(-c2nnc(-c3cc(C)ccc3OC(=O)c3cccnc3)o2)c1
• InChI: InChI=1S/C28H20N4O5/c1-17-7-9-23(35-27(33)19-5-3-11-29-15-19)21(13-17)25-31-32-26(37-25)22-14-18(2)8-10-24(22)36-28(34)20-6-4-12-30-16-20/h3-16H,1-2H3
• InChIKey: RQKPNBIBKKIRKB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 117.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate?

The IUPAC name of [4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate (CID 139061548) is [4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate.

What is the SMILES notation for [4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate?

The canonical SMILES for [4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate is Cc1ccc(OC(=O)c2cccnc2)c(-c2nnc(-c3cc(C)ccc3OC(=O)c3cccnc3)o2)c1.

What is the InChIKey of [4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate?

The InChIKey is RQKPNBIBKKIRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O5/c1-17-7-9-23(35-27(33)19-5-3-11-29-15-19)21(13-17)25-31-32-26(37-25)22-14-18(2)8-10-24(22)36-28(34)20-6-4-12-30-16-20/h3-16H,1-2H3.

What are the key properties of [4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate?

[4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate has a molecular weight of 492.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 139061548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).