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

C24H16FI2NO3 — CID 19668857

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

(4Z)-4-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 19668857) has the molecular formula C24H16FI2NO3 and a molecular weight of 639.20 g/mol. Its IUPAC name is (4Z)-4-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
• PubChem CID: 19668857
• Molecular Formula: C24H16FI2NO3
• Molecular Weight: 639.20 g/mol
• Exact Mass: 638.92
• IUPAC Name: (4Z)-4-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
• SMILES: Cc1ccc(COc2c(I)cc(/C=C3\N=C(c4ccccc4F)OC3=O)cc2I)cc1
• InChI: InChI=1S/C24H16FI2NO3/c1-14-6-8-15(9-7-14)13-30-22-19(26)10-16(11-20(22)27)12-21-24(29)31-23(28-21)17-4-2-3-5-18(17)25/h2-12H,13H2,1H3/b21-12-
• InChIKey: MXZFSPLNQMLFCT-MTJSOVHGSA-N
• XLogP: 6.27
• 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	639.20
LogP ≤ 5	6.27
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-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (CID 19668857) is (4Z)-4-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is Cc1ccc(COc2c(I)cc(/C=C3\N=C(c4ccccc4F)OC3=O)cc2I)cc1.

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

The InChIKey is MXZFSPLNQMLFCT-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H16FI2NO3/c1-14-6-8-15(9-7-14)13-30-22-19(26)10-16(11-20(22)27)12-21-24(29)31-23(28-21)17-4-2-3-5-18(17)25/h2-12H,13H2,1H3/b21-12-.

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

(4Z)-4-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 639.20 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).