1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine

C24H13Cl3N4O3 — CID 3657999

About 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine

1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine (PubChem CID 3657999) has the molecular formula C24H13Cl3N4O3 and a molecular weight of 511.75 g/mol. Its IUPAC name is 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine.

Molecular Properties

• Compound Name: 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine
• PubChem CID: 3657999
• Molecular Formula: C24H13Cl3N4O3
• Molecular Weight: 511.75 g/mol
• Exact Mass: 510.01
• IUPAC Name: 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine
• SMILES: O=[N+]([O-])c1ccc(-c2ccc(C=Nc3c(-c4ccc(Cl)cc4Cl)nc4ccccn34)o2)c(Cl)c1
• InChI: InChI=1S/C24H13Cl3N4O3/c25-14-4-7-18(19(26)11-14)23-24(30-10-2-1-3-22(30)29-23)28-13-16-6-9-21(34-16)17-8-5-15(31(32)33)12-20(17)27/h1-13H
• InChIKey: KTKQANWPQYHHME-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 85.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.75
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine?

The IUPAC name of 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine (CID 3657999) is 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine.

What is the SMILES notation for 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine?

The canonical SMILES for 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine is O=[N+]([O-])c1ccc(-c2ccc(C=Nc3c(-c4ccc(Cl)cc4Cl)nc4ccccn34)o2)c(Cl)c1.

What is the InChIKey of 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine?

The InChIKey is KTKQANWPQYHHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl3N4O3/c25-14-4-7-18(19(26)11-14)23-24(30-10-2-1-3-22(30)29-23)28-13-16-6-9-21(34-16)17-8-5-15(31(32)33)12-20(17)27/h1-13H.

What are the key properties of 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine?

1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine has a molecular weight of 511.75 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-[2-(2,4-dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine is sourced from PubChem (CID 3657999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).