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

C23H13Br3FNO3 — CID 19669758

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

(4Z)-2-(3-bromophenyl)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19669758) has the molecular formula C23H13Br3FNO3 and a molecular weight of 610.07 g/mol. Its IUPAC name is (4Z)-2-(3-bromophenyl)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-bromophenyl)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19669758
• Molecular Formula: C23H13Br3FNO3
• Molecular Weight: 610.07 g/mol
• Exact Mass: 606.84
• IUPAC Name: (4Z)-2-(3-bromophenyl)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2cccc(Br)c2)=N/C1=C\c1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1
• InChI: InChI=1S/C23H13Br3FNO3/c24-16-3-1-2-15(11-16)22-28-20(23(29)31-22)10-14-8-18(25)21(19(26)9-14)30-12-13-4-6-17(27)7-5-13/h1-11H,12H2/b20-10-
• InChIKey: OMIGIMCFGWYSFZ-JMIUGGIZSA-N
• XLogP: 7.04
• 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	610.07
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4Z)-2-(3-bromophenyl)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19669758) is (4Z)-2-(3-bromophenyl)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(3-bromophenyl)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc(Br)c2)=N/C1=C\c1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1.

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

The InChIKey is OMIGIMCFGWYSFZ-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H13Br3FNO3/c24-16-3-1-2-15(11-16)22-28-20(23(29)31-22)10-14-8-18(25)21(19(26)9-14)30-12-13-4-6-17(27)7-5-13/h1-11H,12H2/b20-10-.

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

(4Z)-2-(3-bromophenyl)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 610.07 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3-bromophenyl)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).