4-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one

C24H17BrINO3 — CID 5097996

About 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one

4-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 5097996) has the molecular formula C24H17BrINO3 and a molecular weight of 574.21 g/mol. Its IUPAC name is 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 5097996
• Molecular Formula: C24H17BrINO3
• Molecular Weight: 574.21 g/mol
• Exact Mass: 572.94
• IUPAC Name: 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one
• SMILES: Cc1ccc(C2=NC(=Cc3ccccc3OCc3ccc(Br)cc3)C(=O)O2)cc1I
• InChI: InChI=1S/C24H17BrINO3/c1-15-6-9-18(12-20(15)26)23-27-21(24(28)30-23)13-17-4-2-3-5-22(17)29-14-16-7-10-19(25)11-8-16/h2-13H,14H2,1H3
• InChIKey: DKKQHESMFBAIGC-UHFFFAOYSA-N
• XLogP: 6.29
• 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	574.21
LogP ≤ 5	6.29
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 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one (CID 5097996) is 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=NC(=Cc3ccccc3OCc3ccc(Br)cc3)C(=O)O2)cc1I.

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

The InChIKey is DKKQHESMFBAIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrINO3/c1-15-6-9-18(12-20(15)26)23-27-21(24(28)30-23)13-17-4-2-3-5-22(17)29-14-16-7-10-19(25)11-8-16/h2-13H,14H2,1H3.

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

4-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 574.21 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 5097996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).