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

C23H14Cl2INO3 — CID 19670243

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

(4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19670243) has the molecular formula C23H14Cl2INO3 and a molecular weight of 550.18 g/mol. Its IUPAC name is (4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19670243
• Molecular Formula: C23H14Cl2INO3
• Molecular Weight: 550.18 g/mol
• Exact Mass: 548.94
• IUPAC Name: (4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cccc(OCc2cccc(I)c2)c1
• InChI: InChI=1S/C23H14Cl2INO3/c24-16-7-8-19(20(25)12-16)22-27-21(23(28)30-22)11-14-3-2-6-18(10-14)29-13-15-4-1-5-17(26)9-15/h1-12H,13H2/b21-11-
• InChIKey: DHAXCKBHBUQFLY-NHDPSOOVSA-N
• XLogP: 6.52
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.18
LogP ≤ 5	6.52
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)-2-(2,4-dichlorophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19670243) is (4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cccc(OCc2cccc(I)c2)c1.

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

The InChIKey is DHAXCKBHBUQFLY-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H14Cl2INO3/c24-16-7-8-19(20(25)12-16)22-27-21(23(28)30-22)11-14-3-2-6-18(10-14)29-13-15-4-1-5-17(26)9-15/h1-12H,13H2/b21-11-.

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

(4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 550.18 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19670243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).