4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

C20H10ClFN2O5 — CID 1353871

About 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 1353871) has the molecular formula C20H10ClFN2O5 and a molecular weight of 412.76 g/mol. Its IUPAC name is 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
• PubChem CID: 1353871
• Molecular Formula: C20H10ClFN2O5
• Molecular Weight: 412.76 g/mol
• Exact Mass: 412.03
• IUPAC Name: 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(F)cc2)=NC1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
• InChI: InChI=1S/C20H10ClFN2O5/c21-16-9-13(24(26)27)5-7-15(16)18-8-6-14(28-18)10-17-20(25)29-19(23-17)11-1-3-12(22)4-2-11/h1-10H
• InChIKey: GFUNFAXMJBGDOU-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 94.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.76
LogP ≤ 5	4.99
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-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

The IUPAC name of 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (CID 1353871) is 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

What is the SMILES notation for 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

The canonical SMILES for 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(F)cc2)=NC1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.

What is the InChIKey of 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

The InChIKey is GFUNFAXMJBGDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClFN2O5/c21-16-9-13(24(26)27)5-7-15(16)18-8-6-14(28-18)10-17-20(25)29-19(23-17)11-1-3-12(22)4-2-11/h1-10H.

What are the key properties of 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 412.76 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 1353871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).