(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one

C23H13BrFI2NO3 — CID 19668922

About (4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one

(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 19668922) has the molecular formula C23H13BrFI2NO3 and a molecular weight of 704.07 g/mol. Its IUPAC name is (4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
• PubChem CID: 19668922
• Molecular Formula: C23H13BrFI2NO3
• Molecular Weight: 704.07 g/mol
• Exact Mass: 702.82
• IUPAC Name: (4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccccc2F)=N/C1=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1
• InChI: InChI=1S/C23H13BrFI2NO3/c24-15-7-5-13(6-8-15)12-30-21-18(26)9-14(10-19(21)27)11-20-23(29)31-22(28-20)16-3-1-2-4-17(16)25/h1-11H,12H2/b20-11-
• InChIKey: DSKCPGXDBUYQKS-JAIQZWGSSA-N
• XLogP: 6.72
• 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	704.07
LogP ≤ 5	6.72
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-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (CID 19668922) is (4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccccc2F)=N/C1=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1.

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

The InChIKey is DSKCPGXDBUYQKS-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H13BrFI2NO3/c24-15-7-5-13(6-8-15)12-30-21-18(26)9-14(10-19(21)27)11-20-23(29)31-22(28-20)16-3-1-2-4-17(16)25/h1-11H,12H2/b20-11-.

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

(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 704.07 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).