4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

C25H19FN2O6 — CID 2875104

About 4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 2875104) has the molecular formula C25H19FN2O6 and a molecular weight of 462.43 g/mol. Its IUPAC name is 4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
• PubChem CID: 2875104
• Molecular Formula: C25H19FN2O6
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.12
• IUPAC Name: 4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(C=C2N=C(c3ccc(F)cc3)OC2=O)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H19FN2O6/c1-2-32-23-14-16(6-11-22(23)33-15-17-4-3-5-20(12-17)28(30)31)13-21-25(29)34-24(27-21)18-7-9-19(26)10-8-18/h3-14H,2,15H2,1H3
• InChIKey: ULTBMJSIGSNMFC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_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 4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

The IUPAC name of 4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (CID 2875104) is 4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

What is the SMILES notation for 4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

The canonical SMILES for 4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is CCOc1cc(C=C2N=C(c3ccc(F)cc3)OC2=O)ccc1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

The InChIKey is ULTBMJSIGSNMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O6/c1-2-32-23-14-16(6-11-22(23)33-15-17-4-3-5-20(12-17)28(30)31)13-21-25(29)34-24(27-21)18-7-9-19(26)10-8-18/h3-14H,2,15H2,1H3.

What are the key properties of 4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 462.43 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2875104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).