(4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one

C22H11ClIN3O7 — CID 6165933

About (4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 6165933) has the molecular formula C22H11ClIN3O7 and a molecular weight of 591.70 g/mol. Its IUPAC name is (4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 6165933
• Molecular Formula: C22H11ClIN3O7
• Molecular Weight: 591.70 g/mol
• Exact Mass: 590.93
• IUPAC Name: (4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2cc(I)ccc2Cl)=N/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C22H11ClIN3O7/c23-17-7-3-13(24)10-16(17)21-25-18(22(28)34-21)9-12-1-5-15(6-2-12)33-20-8-4-14(26(29)30)11-19(20)27(31)32/h1-11H/b18-9+
• InChIKey: LYQIPOVSSDCRPB-GIJQJNRQSA-N
• XLogP: 5.90
• 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	591.70
LogP ≤ 5	5.90
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 (4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 6165933) is (4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2cc(I)ccc2Cl)=N/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.

What is the InChIKey of (4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is LYQIPOVSSDCRPB-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H11ClIN3O7/c23-17-7-3-13(24)10-16(17)21-25-18(22(28)34-21)9-12-1-5-15(6-2-12)33-20-8-4-14(26(29)30)11-19(20)27(31)32/h1-11H/b18-9+.

What are the key properties of (4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

(4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 591.70 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-(2-chloro-5-iodophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6165933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).