(4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one

C26H21N3O7 — CID 6051657

About (4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 6051657) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is (4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 6051657
• Molecular Formula: C26H21N3O7
• Molecular Weight: 487.47 g/mol
• Exact Mass: 487.14
• IUPAC Name: (4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: CC(C)(C)c1ccc(C2=N/C(=C\c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)C(=O)O2)cc1
• InChI: InChI=1S/C26H21N3O7/c1-26(2,3)18-9-7-17(8-10-18)24-27-21(25(30)36-24)14-16-5-4-6-20(13-16)35-23-12-11-19(28(31)32)15-22(23)29(33)34/h4-15H,1-3H3/b21-14-
• InChIKey: RHXWIDKXJMPHJW-STZFKDTASA-N
• XLogP: 5.94
• TPSA: 134.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.47
LogP ≤ 5	5.94
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-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 6051657) is (4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one is CC(C)(C)c1ccc(C2=N/C(=C\c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)C(=O)O2)cc1.

What is the InChIKey of (4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is RHXWIDKXJMPHJW-STZFKDTASA-N. The full InChI is InChI=1S/C26H21N3O7/c1-26(2,3)18-9-7-17(8-10-18)24-27-21(25(30)36-24)14-16-5-4-6-20(13-16)35-23-12-11-19(28(31)32)15-22(23)29(33)34/h4-15H,1-3H3/b21-14-.

What are the key properties of (4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

(4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 487.47 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6051657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).