(4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

C23H13ClFI2NO3 — CID 19665907

About (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

(4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 19665907) has the molecular formula C23H13ClFI2NO3 and a molecular weight of 659.62 g/mol. Its IUPAC name is (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
• PubChem CID: 19665907
• Molecular Formula: C23H13ClFI2NO3
• Molecular Weight: 659.62 g/mol
• Exact Mass: 658.87
• IUPAC Name: (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2cccc(F)c2)=N/C1=C\c1cc(I)c(OCc2cccc(Cl)c2)c(I)c1
• InChI: InChI=1S/C23H13ClFI2NO3/c24-16-5-1-3-13(7-16)12-30-21-18(26)8-14(9-19(21)27)10-20-23(29)31-22(28-20)15-4-2-6-17(25)11-15/h1-11H,12H2/b20-10-
• InChIKey: WKCOFSFWZORRNH-JMIUGGIZSA-N
• XLogP: 6.61
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.62
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (CID 19665907) is (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is O=C1OC(c2cccc(F)c2)=N/C1=C\c1cc(I)c(OCc2cccc(Cl)c2)c(I)c1.

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

The InChIKey is WKCOFSFWZORRNH-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H13ClFI2NO3/c24-16-5-1-3-13(7-16)12-30-21-18(26)8-14(9-19(21)27)10-20-23(29)31-22(28-20)15-4-2-6-17(25)11-15/h1-11H,12H2/b20-10-.

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

(4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 659.62 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).