4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

C18H12Br2N2O5 — CID 4297588

About 4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 4297588) has the molecular formula C18H12Br2N2O5 and a molecular weight of 496.11 g/mol. Its IUPAC name is 4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 4297588
• Molecular Formula: C18H12Br2N2O5
• Molecular Weight: 496.11 g/mol
• Exact Mass: 493.91
• IUPAC Name: 4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1c(Br)cc(C=C2N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1Br
• InChI: InChI=1S/C18H12Br2N2O5/c1-2-26-16-13(19)7-10(8-14(16)20)9-15-18(23)27-17(21-15)11-3-5-12(6-4-11)22(24)25/h3-9H,2H2,1H3
• InChIKey: IXENWVUGTKHZRL-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.11
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of 4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 4297588) is 4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

What is the SMILES notation for 4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?

The canonical SMILES for 4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is CCOc1c(Br)cc(C=C2N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1Br.

What is the InChIKey of 4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?

The InChIKey is IXENWVUGTKHZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2N2O5/c1-2-26-16-13(19)7-10(8-14(16)20)9-15-18(23)27-17(21-15)11-3-5-12(6-4-11)22(24)25/h3-9H,2H2,1H3.

What are the key properties of 4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?

4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 496.11 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4297588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).