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

C23H15FN2O5 — CID 2199550

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

(4Z)-2-(2-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2199550) has the molecular formula C23H15FN2O5 and a molecular weight of 418.38 g/mol. Its IUPAC name is (4Z)-2-(2-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 2199550
• Molecular Formula: C23H15FN2O5
• Molecular Weight: 418.38 g/mol
• Exact Mass: 418.10
• IUPAC Name: (4Z)-2-(2-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccccc2F)=N/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C23H15FN2O5/c24-20-4-2-1-3-19(20)22-25-21(23(27)31-22)13-15-7-11-18(12-8-15)30-14-16-5-9-17(10-6-16)26(28)29/h1-13H,14H2/b21-13-
• InChIKey: SAUFCRBFNQFCOE-BKUYFWCQSA-N
• XLogP: 4.66
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.38
LogP ≤ 5	4.66
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-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 2199550) is (4Z)-2-(2-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2F)=N/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is SAUFCRBFNQFCOE-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H15FN2O5/c24-20-4-2-1-3-19(20)22-25-21(23(27)31-22)13-15-7-11-18(12-8-15)30-14-16-5-9-17(10-6-16)26(28)29/h1-13H,14H2/b21-13-.

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

(4Z)-2-(2-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 418.38 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2199550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).