(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

C23H14ClFN2O5 — CID 19662365

About (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19662365) has the molecular formula C23H14ClFN2O5 and a molecular weight of 452.83 g/mol. Its IUPAC name is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19662365
• Molecular Formula: C23H14ClFN2O5
• Molecular Weight: 452.83 g/mol
• Exact Mass: 452.06
• IUPAC Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccc(OCc2cccc(F)c2)cc1
• InChI: InChI=1S/C23H14ClFN2O5/c24-19-9-6-16(12-21(19)27(29)30)22-26-20(23(28)32-22)11-14-4-7-18(8-5-14)31-13-15-2-1-3-17(25)10-15/h1-12H,13H2/b20-11-
• InChIKey: AVODREBPJZSBLM-JAIQZWGSSA-N
• XLogP: 5.31
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.83
LogP ≤ 5	5.31
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-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19662365) is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccc(OCc2cccc(F)c2)cc1.

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

The InChIKey is AVODREBPJZSBLM-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H14ClFN2O5/c24-19-9-6-16(12-21(19)27(29)30)22-26-20(23(28)32-22)11-14-4-7-18(8-5-14)31-13-15-2-1-3-17(25)10-15/h1-12H,13H2/b20-11-.

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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 452.83 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19662365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).