(4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

C21H12Br2FNO4 — CID 19663297

About (4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

(4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (PubChem CID 19663297) has the molecular formula C21H12Br2FNO4 and a molecular weight of 521.14 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
• PubChem CID: 19663297
• Molecular Formula: C21H12Br2FNO4
• Molecular Weight: 521.14 g/mol
• Exact Mass: 518.91
• IUPAC Name: (4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccco2)=N/C1=C\c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1
• InChI: InChI=1S/C21H12Br2FNO4/c22-15-8-13(10-17-21(26)29-20(25-17)18-5-2-6-27-18)9-16(23)19(15)28-11-12-3-1-4-14(24)7-12/h1-10H,11H2/b17-10-
• InChIKey: KIOPCEJAUSITLN-YVLHZVERSA-N
• XLogP: 5.87
• TPSA: 61.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.14
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (CID 19663297) is (4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is O=C1OC(c2ccco2)=N/C1=C\c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1.

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

The InChIKey is KIOPCEJAUSITLN-YVLHZVERSA-N. The full InChI is InChI=1S/C21H12Br2FNO4/c22-15-8-13(10-17-21(26)29-20(25-17)18-5-2-6-27-18)9-16(23)19(15)28-11-12-3-1-4-14(24)7-12/h1-10H,11H2/b17-10-.

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

(4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one has a molecular weight of 521.14 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 19663297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).