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

C20H10ClN3O7 — CID 19662245

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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 19662245) has the molecular formula C20H10ClN3O7 and a molecular weight of 439.77 g/mol. Its IUPAC name is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19662245
• Molecular Formula: C20H10ClN3O7
• Molecular Weight: 439.77 g/mol
• Exact Mass: 439.02
• IUPAC Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C20H10ClN3O7/c21-15-7-3-12(9-17(15)24(28)29)19-22-16(20(25)31-19)10-14-6-8-18(30-14)11-1-4-13(5-2-11)23(26)27/h1-10H/b16-10-
• InChIKey: FVOVLYRYEKEFOQ-YBEGLDIGSA-N
• XLogP: 4.76
• TPSA: 138.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.77
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (CID 19662245) is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.

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

The InChIKey is FVOVLYRYEKEFOQ-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H10ClN3O7/c21-15-7-3-12(9-17(15)24(28)29)19-22-16(20(25)31-19)10-14-6-8-18(30-14)11-1-4-13(5-2-11)23(26)27/h1-10H/b16-10-.

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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 439.77 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19662245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).