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

C26H22N2O5 — CID 19668583

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

(4Z)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (PubChem CID 19668583) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is (4Z)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19668583
• Molecular Formula: C26H22N2O5
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.15
• IUPAC Name: (4Z)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• SMILES: CC(C)c1ccc(C2=N/C(=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
• InChI: InChI=1S/C26H22N2O5/c1-17(2)19-9-11-20(12-10-19)25-27-23(26(29)33-25)15-21-5-3-4-6-24(21)32-16-18-7-13-22(14-8-18)28(30)31/h3-15,17H,16H2,1-2H3/b23-15-
• InChIKey: MAXSUPUKBOZSFA-HAHDFKILSA-N
• XLogP: 5.64
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	5.64
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-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (CID 19668583) is (4Z)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is CC(C)c1ccc(C2=N/C(=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1.

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

The InChIKey is MAXSUPUKBOZSFA-HAHDFKILSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-17(2)19-9-11-20(12-10-19)25-27-23(26(29)33-25)15-21-5-3-4-6-24(21)32-16-18-7-13-22(14-8-18)28(30)31/h3-15,17H,16H2,1-2H3/b23-15-.

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

(4Z)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one has a molecular weight of 442.47 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).