(4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

C21H12Cl2INO3 — CID 19671960

About (4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19671960) has the molecular formula C21H12Cl2INO3 and a molecular weight of 524.14 g/mol. Its IUPAC name is (4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19671960
• Molecular Formula: C21H12Cl2INO3
• Molecular Weight: 524.14 g/mol
• Exact Mass: 522.92
• IUPAC Name: (4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• SMILES: Cc1cc(C2=N/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)O2)ccc1I
• InChI: InChI=1S/C21H12Cl2INO3/c1-11-8-12(2-6-17(11)24)20-25-18(21(26)28-20)10-14-4-7-19(27-14)15-9-13(22)3-5-16(15)23/h2-10H,1H3/b18-10-
• InChIKey: QVMBOCGPFJFBNE-ZDLGFXPLSA-N
• XLogP: 6.51
• TPSA: 51.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.14
LogP ≤ 5	6.51
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-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (CID 19671960) is (4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)O2)ccc1I.

What is the InChIKey of (4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The InChIKey is QVMBOCGPFJFBNE-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H12Cl2INO3/c1-11-8-12(2-6-17(11)24)20-25-18(21(26)28-20)10-14-4-7-19(27-14)15-9-13(22)3-5-16(15)23/h2-10H,1H3/b18-10-.

What are the key properties of (4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

(4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 524.14 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19671960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).