(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one

C25H18BrClINO4 — CID 19617425

About (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one (PubChem CID 19617425) has the molecular formula C25H18BrClINO4 and a molecular weight of 638.68 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
• PubChem CID: 19617425
• Molecular Formula: C25H18BrClINO4
• Molecular Weight: 638.68 g/mol
• Exact Mass: 636.92
• IUPAC Name: (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C25H18BrClINO4/c1-14-3-5-15(6-4-14)13-32-23-19(26)9-16(11-22(23)31-2)10-21-25(30)33-24(29-21)18-12-17(28)7-8-20(18)27/h3-12H,13H2,1-2H3/b21-10-
• InChIKey: SKZFMOYFQIBHNW-FBHDLOMBSA-N
• XLogP: 6.95
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	6.95
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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one (CID 19617425) is (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc(Br)c1OCc1ccc(C)cc1.

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

The InChIKey is SKZFMOYFQIBHNW-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H18BrClINO4/c1-14-3-5-15(6-4-14)13-32-23-19(26)9-16(11-22(23)31-2)10-21-25(30)33-24(29-21)18-12-17(28)7-8-20(18)27/h3-12H,13H2,1-2H3/b21-10-.

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

(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 638.68 g/mol, XLogP of 6.95, 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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19617425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).