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

C20H10BrClN2O5 — CID 5286088

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

(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 5286088) has the molecular formula C20H10BrClN2O5 and a molecular weight of 473.67 g/mol. Its IUPAC name is (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 5286088
• Molecular Formula: C20H10BrClN2O5
• Molecular Weight: 473.67 g/mol
• Exact Mass: 471.95
• IUPAC Name: (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=N/C1=C\c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C20H10BrClN2O5/c21-12-3-1-11(2-4-12)18-8-6-14(28-18)10-17-20(25)29-19(23-17)15-9-13(24(26)27)5-7-16(15)22/h1-10H/b17-10-
• InChIKey: VDYPMPFCWPLJKS-YVLHZVERSA-N
• XLogP: 5.62
• 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	473.67
LogP ≤ 5	5.62
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)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (CID 5286088) is (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=N/C1=C\c1ccc(-c2ccc(Br)cc2)o1.

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

The InChIKey is VDYPMPFCWPLJKS-YVLHZVERSA-N. The full InChI is InChI=1S/C20H10BrClN2O5/c21-12-3-1-11(2-4-12)18-8-6-14(28-18)10-17-20(25)29-19(23-17)15-9-13(24(26)27)5-7-16(15)22/h1-10H/b17-10-.

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

(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 473.67 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 5286088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).