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

C23H13Br2IN2O5 — CID 19670782

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

(4Z)-4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (PubChem CID 19670782) has the molecular formula C23H13Br2IN2O5 and a molecular weight of 684.08 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
• PubChem CID: 19670782
• Molecular Formula: C23H13Br2IN2O5
• Molecular Weight: 684.08 g/mol
• Exact Mass: 681.82
• IUPAC Name: (4Z)-4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(I)cc2)=N/C1=C\c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
• InChI: InChI=1S/C23H13Br2IN2O5/c24-18-9-14(11-20-23(29)33-22(27-20)15-3-5-16(26)6-4-15)10-19(25)21(18)32-12-13-1-7-17(8-2-13)28(30)31/h1-11H,12H2/b20-11-
• InChIKey: GMCLFNNPAJKBMS-JAIQZWGSSA-N
• XLogP: 6.65
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.08
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (CID 19670782) is (4Z)-4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(I)cc2)=N/C1=C\c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1.

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

The InChIKey is GMCLFNNPAJKBMS-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H13Br2IN2O5/c24-18-9-14(11-20-23(29)33-22(27-20)15-3-5-16(26)6-4-15)10-19(25)21(18)32-12-13-1-7-17(8-2-13)28(30)31/h1-11H,12H2/b20-11-.

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

(4Z)-4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 684.08 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19670782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).