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

C23H14IN3O7 — CID 19671590

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

(4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19671590) has the molecular formula C23H14IN3O7 and a molecular weight of 571.28 g/mol. Its IUPAC name is (4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19671590
• Molecular Formula: C23H14IN3O7
• Molecular Weight: 571.28 g/mol
• Exact Mass: 570.99
• IUPAC Name: (4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• SMILES: Cc1cc(C2=N/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)C(=O)O2)ccc1I
• InChI: InChI=1S/C23H14IN3O7/c1-13-10-15(4-8-18(13)24)22-25-19(23(28)34-22)11-14-2-6-17(7-3-14)33-21-9-5-16(26(29)30)12-20(21)27(31)32/h2-12H,1H3/b19-11-
• InChIKey: DWAMKIFMUSIJCU-ODLFYWEKSA-N
• XLogP: 5.55
• TPSA: 134.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.28
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (CID 19671590) is (4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)C(=O)O2)ccc1I.

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

The InChIKey is DWAMKIFMUSIJCU-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H14IN3O7/c1-13-10-15(4-8-18(13)24)22-25-19(23(28)34-22)11-14-2-6-17(7-3-14)33-21-9-5-16(26(29)30)12-20(21)27(31)32/h2-12H,1H3/b19-11-.

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

(4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 571.28 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19671590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).