(4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one

C24H16BrFINO4 — CID 19668985

About (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 19668985) has the molecular formula C24H16BrFINO4 and a molecular weight of 608.20 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
• PubChem CID: 19668985
• Molecular Formula: C24H16BrFINO4
• Molecular Weight: 608.20 g/mol
• Exact Mass: 606.93
• IUPAC Name: (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc(Br)c1OCc1ccccc1I
• InChI: InChI=1S/C24H16BrFINO4/c1-30-21-12-14(10-17(25)22(21)31-13-15-6-2-5-9-19(15)27)11-20-24(29)32-23(28-20)16-7-3-4-8-18(16)26/h2-12H,13H2,1H3/b20-11-
• InChIKey: MTKLPQOJMKJSGG-JAIQZWGSSA-N
• XLogP: 6.12
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.20
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (CID 19668985) is (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc(Br)c1OCc1ccccc1I.

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

The InChIKey is MTKLPQOJMKJSGG-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H16BrFINO4/c1-30-21-12-14(10-17(25)22(21)31-13-15-6-2-5-9-19(15)27)11-20-24(29)32-23(28-20)16-7-3-4-8-18(16)26/h2-12H,13H2,1H3/b20-11-.

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

(4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 608.20 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).