(4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

C26H21FINO4 — CID 19666078

About (4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 19666078) has the molecular formula C26H21FINO4 and a molecular weight of 557.36 g/mol. Its IUPAC name is (4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
• PubChem CID: 19666078
• Molecular Formula: C26H21FINO4
• Molecular Weight: 557.36 g/mol
• Exact Mass: 557.05
• IUPAC Name: (4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc(I)c1OCCc1ccccc1
• InChI: InChI=1S/C26H21FINO4/c1-2-31-23-15-18(13-21(28)24(23)32-12-11-17-7-4-3-5-8-17)14-22-26(30)33-25(29-22)19-9-6-10-20(27)16-19/h3-10,13-16H,2,11-12H2,1H3/b22-14-
• InChIKey: POCLELLSNPMEPJ-HMAPJEAMSA-N
• XLogP: 5.80
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.36
LogP ≤ 5	5.80
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 (4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (CID 19666078) is (4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc(I)c1OCCc1ccccc1.

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

The InChIKey is POCLELLSNPMEPJ-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H21FINO4/c1-2-31-23-15-18(13-21(28)24(23)32-12-11-17-7-4-3-5-8-17)14-22-26(30)33-25(29-22)19-9-6-10-20(27)16-19/h3-10,13-16H,2,11-12H2,1H3/b22-14-.

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

(4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 557.36 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19666078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).