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

C24H17FINO3 — CID 19671724

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

(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19671724) has the molecular formula C24H17FINO3 and a molecular weight of 513.31 g/mol. Its IUPAC name is (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19671724
• Molecular Formula: C24H17FINO3
• Molecular Weight: 513.31 g/mol
• Exact Mass: 513.02
• IUPAC Name: (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• SMILES: Cc1cc(C2=N/C(=C\c3ccccc3OCc3ccc(F)cc3)C(=O)O2)ccc1I
• InChI: InChI=1S/C24H17FINO3/c1-15-12-18(8-11-20(15)26)23-27-21(24(28)30-23)13-17-4-2-3-5-22(17)29-14-16-6-9-19(25)10-7-16/h2-13H,14H2,1H3/b21-13-
• InChIKey: ROLAVFWDGCESQP-BKUYFWCQSA-N
• XLogP: 5.66
• 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	513.31
LogP ≤ 5	5.66
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-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (CID 19671724) is (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3ccccc3OCc3ccc(F)cc3)C(=O)O2)ccc1I.

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

The InChIKey is ROLAVFWDGCESQP-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H17FINO3/c1-15-12-18(8-11-20(15)26)23-27-21(24(28)30-23)13-17-4-2-3-5-22(17)29-14-16-6-9-19(25)10-7-16/h2-13H,14H2,1H3/b21-13-.

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

(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 513.31 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19671724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).