N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine

C25H16FN3O4 — CID 4094834

About N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine

N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine (PubChem CID 4094834) has the molecular formula C25H16FN3O4 and a molecular weight of 441.42 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine
• PubChem CID: 4094834
• Molecular Formula: C25H16FN3O4
• Molecular Weight: 441.42 g/mol
• Exact Mass: 441.11
• IUPAC Name: N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine
• SMILES: Cc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(F)cc5)nc4c3)o2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H16FN3O4/c1-15-2-3-17(12-22(15)29(30)31)23-11-9-20(32-23)14-27-19-8-10-24-21(13-19)28-25(33-24)16-4-6-18(26)7-5-16/h2-14H,1H3/b27-14+
• InChIKey: PMRDVMNCLXIPOJ-MZJWZYIUSA-N
• XLogP: 6.86
• TPSA: 94.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.42
LogP ≤ 5	6.86
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 N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine?

The IUPAC name of N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine (CID 4094834) is N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine.

What is the SMILES notation for N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine?

The canonical SMILES for N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine is Cc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(F)cc5)nc4c3)o2)cc1[N+](=O)[O-].

What is the InChIKey of N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine?

The InChIKey is PMRDVMNCLXIPOJ-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H16FN3O4/c1-15-2-3-17(12-22(15)29(30)31)23-11-9-20(32-23)14-27-19-8-10-24-21(13-19)28-25(33-24)16-4-6-18(26)7-5-16/h2-14H,1H3/b27-14+.

What are the key properties of N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine?

N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine has a molecular weight of 441.42 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine is sourced from PubChem (CID 4094834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).