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

C20H10Cl2N2O5 — CID 19670053

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

(4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 19670053) has the molecular formula C20H10Cl2N2O5 and a molecular weight of 429.22 g/mol. Its IUPAC name is (4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19670053
• Molecular Formula: C20H10Cl2N2O5
• Molecular Weight: 429.22 g/mol
• Exact Mass: 428.00
• IUPAC Name: (4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C20H10Cl2N2O5/c21-11-5-7-13(15(22)9-11)19-23-16(20(25)29-19)10-12-6-8-18(28-12)14-3-1-2-4-17(14)24(26)27/h1-10H/b16-10-
• InChIKey: VCQUOERVXHIKLS-YBEGLDIGSA-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 (4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (CID 19670053) is (4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1.

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

The InChIKey is VCQUOERVXHIKLS-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H10Cl2N2O5/c21-11-5-7-13(15(22)9-11)19-23-16(20(25)29-19)10-12-6-8-18(28-12)14-3-1-2-4-17(14)24(26)27/h1-10H/b16-10-.

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

(4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-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 (4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19670053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).