2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one

C21H10ClF3INO3 — CID 3357528

About 2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one

2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 3357528) has the molecular formula C21H10ClF3INO3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 3357528
• Molecular Formula: C21H10ClF3INO3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 542.93
• IUPAC Name: 2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2cc(I)ccc2Cl)=NC1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C21H10ClF3INO3/c22-16-6-4-13(26)9-15(16)19-27-17(20(28)30-19)10-14-5-7-18(29-14)11-2-1-3-12(8-11)21(23,24)25/h1-10H
• InChIKey: KEDPPFIRQZAWBJ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 51.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	6.57
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 2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of 2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one (CID 3357528) is 2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for 2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2cc(I)ccc2Cl)=NC1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1.

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

The InChIKey is KEDPPFIRQZAWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF3INO3/c22-16-6-4-13(26)9-15(16)19-27-17(20(28)30-19)10-14-5-7-18(29-14)11-2-1-3-12(8-11)21(23,24)25/h1-10H.

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

2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 543.67 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3357528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).