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

C23H12Br2Cl2INO3 — CID 19670247

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

(4Z)-4-[[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 19670247) has the molecular formula C23H12Br2Cl2INO3 and a molecular weight of 707.97 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
• PubChem CID: 19670247
• Molecular Formula: C23H12Br2Cl2INO3
• Molecular Weight: 707.97 g/mol
• Exact Mass: 704.76
• IUPAC Name: (4Z)-4-[[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cc(Br)c(OCc2cccc(I)c2)c(Br)c1
• InChI: InChI=1S/C23H12Br2Cl2INO3/c24-17-7-13(8-18(25)21(17)31-11-12-2-1-3-15(28)6-12)9-20-23(30)32-22(29-20)16-5-4-14(26)10-19(16)27/h1-10H,11H2/b20-9-
• InChIKey: BQEXRHTVBMLGHC-UKWGHVSLSA-N
• XLogP: 8.05
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.97
LogP ≤ 5	8.05
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-[[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (CID 19670247) is (4Z)-4-[[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cc(Br)c(OCc2cccc(I)c2)c(Br)c1.

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

The InChIKey is BQEXRHTVBMLGHC-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H12Br2Cl2INO3/c24-17-7-13(8-18(25)21(17)31-11-12-2-1-3-15(28)6-12)9-20-23(30)32-22(29-20)16-5-4-14(26)10-19(16)27/h1-10H,11H2/b20-9-.

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

(4Z)-4-[[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 707.97 g/mol, XLogP of 8.05, 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-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19670247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).