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

C20H10Cl2N2O5 — CID 3570760

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

4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 3570760) has the molecular formula C20H10Cl2N2O5 and a molecular weight of 429.22 g/mol. Its IUPAC name is 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 3570760
• Molecular Formula: C20H10Cl2N2O5
• Molecular Weight: 429.22 g/mol
• Exact Mass: 428.00
• IUPAC Name: 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2cccc([N+](=O)[O-])c2)=NC1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C20H10Cl2N2O5/c21-12-4-6-15(16(22)9-12)18-7-5-14(28-18)10-17-20(25)29-19(23-17)11-2-1-3-13(8-11)24(26)27/h1-10H
• InChIKey: QGHUCKCTSFTPEY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 94.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.22
LogP ≤ 5	5.51
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-(3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (CID 3570760) is 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for 4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2cccc([N+](=O)[O-])c2)=NC1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1.

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

The InChIKey is QGHUCKCTSFTPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2N2O5/c21-12-4-6-15(16(22)9-12)18-7-5-14(28-18)10-17-20(25)29-19(23-17)11-2-1-3-13(8-11)24(26)27/h1-10H.

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

4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 429.22 g/mol, XLogP of 5.51, 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-(3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3570760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).