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

C23H14Br2ClNO3 — CID 19663714

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

(4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 19663714) has the molecular formula C23H14Br2ClNO3 and a molecular weight of 547.63 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• PubChem CID: 19663714
• Molecular Formula: C23H14Br2ClNO3
• Molecular Weight: 547.63 g/mol
• Exact Mass: 544.90
• IUPAC Name: (4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccccc2)=N/C1=C\c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1
• InChI: InChI=1S/C23H14Br2ClNO3/c24-18-10-15(11-19(25)21(18)29-13-14-6-8-17(26)9-7-14)12-20-23(28)30-22(27-20)16-4-2-1-3-5-16/h1-12H,13H2/b20-12-
• InChIKey: ZOJSDWMWCGAZPO-NDENLUEZSA-N
• XLogP: 6.79
• 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	547.63
LogP ≤ 5	6.79
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)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 19663714) is (4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=N/C1=C\c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1.

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

The InChIKey is ZOJSDWMWCGAZPO-NDENLUEZSA-N. The full InChI is InChI=1S/C23H14Br2ClNO3/c24-18-10-15(11-19(25)21(18)29-13-14-6-8-17(26)9-7-14)12-20-23(28)30-22(27-20)16-4-2-1-3-5-16/h1-12H,13H2/b20-12-.

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

(4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 547.63 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 19663714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).