4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one

C25H19ClINO4 — CID 3122329

About 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one

4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (PubChem CID 3122329) has the molecular formula C25H19ClINO4 and a molecular weight of 559.79 g/mol. Its IUPAC name is 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
• PubChem CID: 3122329
• Molecular Formula: C25H19ClINO4
• Molecular Weight: 559.79 g/mol
• Exact Mass: 559.00
• IUPAC Name: 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(C=C2N=C(c3ccc(I)cc3)OC2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C25H19ClINO4/c1-2-30-23-14-16(7-12-22(23)31-15-18-5-3-4-6-20(18)26)13-21-25(29)32-24(28-21)17-8-10-19(27)11-9-17/h3-14H,2,15H2,1H3
• InChIKey: DGJYZSZETWDAEA-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.79
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?

The IUPAC name of 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (CID 3122329) is 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

What is the SMILES notation for 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?

The canonical SMILES for 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is CCOc1cc(C=C2N=C(c3ccc(I)cc3)OC2=O)ccc1OCc1ccccc1Cl.

What is the InChIKey of 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?

The InChIKey is DGJYZSZETWDAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClINO4/c1-2-30-23-14-16(7-12-22(23)31-15-18-5-3-4-6-20(18)26)13-21-25(29)32-24(28-21)17-8-10-19(27)11-9-17/h3-14H,2,15H2,1H3.

What are the key properties of 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?

4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 559.79 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3122329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).