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

C25H19FINO4 — CID 126085483

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

(4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 126085483) has the molecular formula C25H19FINO4 and a molecular weight of 543.33 g/mol. Its IUPAC name is (4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
• PubChem CID: 126085483
• Molecular Formula: C25H19FINO4
• Molecular Weight: 543.33 g/mol
• Exact Mass: 543.03
• IUPAC Name: (4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OCc1cccc(F)c1
• InChI: InChI=1S/C25H19FINO4/c1-2-30-22-14-17(12-20-23(28-32-25(20)29)18-8-4-3-5-9-18)13-21(27)24(22)31-15-16-7-6-10-19(26)11-16/h3-14H,2,15H2,1H3/b20-12-
• InChIKey: JYQKXNCNWYCHDT-NDENLUEZSA-N
• XLogP: 5.75
• 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	543.33
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 126085483) is (4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OCc1cccc(F)c1.

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

The InChIKey is JYQKXNCNWYCHDT-NDENLUEZSA-N. The full InChI is InChI=1S/C25H19FINO4/c1-2-30-22-14-17(12-20-23(28-32-25(20)29)18-8-4-3-5-9-18)13-21(27)24(22)31-15-16-7-6-10-19(26)11-16/h3-14H,2,15H2,1H3/b20-12-.

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

(4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 543.33 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 126085483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).