5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane

C29H24Cl3N5O2 — CID 159452548

About 5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane

5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane (PubChem CID 159452548) has the molecular formula C29H24Cl3N5O2 and a molecular weight of 580.90 g/mol. Its IUPAC name is 5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane.

Molecular Properties

• Compound Name: 5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane
• PubChem CID: 159452548
• Molecular Formula: C29H24Cl3N5O2
• Molecular Weight: 580.90 g/mol
• Exact Mass: 579.10
• IUPAC Name: 5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane
• SMILES: C.Clc1ccc(-c2nc3ccc(Cl)nc3o2)cc1.Clc1ccc(-c2nc3ccc(N4CCCC4)nc3o2)cc1
• InChI: InChI=1S/C16H14ClN3O.C12H6Cl2N2O.CH4/c17-12-5-3-11(4-6-12)15-18-13-7-8-14(19-16(13)21-15)20-9-1-2-10-20;13-8-3-1-7(2-4-8)11-15-9-5-6-10(14)16-12(9)17-11;/h3-8H,1-2,9-10H2;1-6H;1H4
• InChIKey: LTOGGXHJCKYEMW-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 81.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.90
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane?

The IUPAC name of 5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane (CID 159452548) is 5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane.

What is the SMILES notation for 5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane?

The canonical SMILES for 5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane is C.Clc1ccc(-c2nc3ccc(Cl)nc3o2)cc1.Clc1ccc(-c2nc3ccc(N4CCCC4)nc3o2)cc1.

What is the InChIKey of 5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane?

The InChIKey is LTOGGXHJCKYEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O.C12H6Cl2N2O.CH4/c17-12-5-3-11(4-6-12)15-18-13-7-8-14(19-16(13)21-15)20-9-1-2-10-20;13-8-3-1-7(2-4-8)11-15-9-5-6-10(14)16-12(9)17-11;/h3-8H,1-2,9-10H2;1-6H;1H4.

What are the key properties of 5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane?

5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane has a molecular weight of 580.90 g/mol, XLogP of 8.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane is sourced from PubChem (CID 159452548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).