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

C21H12Cl2N2O5 — CID 3628466

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

4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 3628466) has the molecular formula C21H12Cl2N2O5 and a molecular weight of 443.24 g/mol. Its IUPAC name is 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 3628466
• Molecular Formula: C21H12Cl2N2O5
• Molecular Weight: 443.24 g/mol
• Exact Mass: 442.01
• IUPAC Name: 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: Cc1ccc(C2=NC(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)C(=O)O2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H12Cl2N2O5/c1-11-2-3-12(8-18(11)25(27)28)20-24-17(21(26)30-20)10-14-5-7-19(29-14)15-6-4-13(22)9-16(15)23/h2-10H,1H3
• InChIKey: PSWRTZUIWRRRIV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 94.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.24
LogP ≤ 5	5.81
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-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 3628466) is 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is Cc1ccc(C2=NC(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)C(=O)O2)cc1[N+](=O)[O-].

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

The InChIKey is PSWRTZUIWRRRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O5/c1-11-2-3-12(8-18(11)25(27)28)20-24-17(21(26)30-20)10-14-5-7-19(29-14)15-6-4-13(22)9-16(15)23/h2-10H,1H3.

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

4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 443.24 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3628466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).