(4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one

C23H12F3IN2O5 — CID 19670805

About (4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19670805) has the molecular formula C23H12F3IN2O5 and a molecular weight of 580.26 g/mol. Its IUPAC name is (4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19670805
• Molecular Formula: C23H12F3IN2O5
• Molecular Weight: 580.26 g/mol
• Exact Mass: 579.97
• IUPAC Name: (4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(I)cc2)=N/C1=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C23H12F3IN2O5/c24-23(25,26)15-5-10-20(19(12-15)29(31)32)33-17-8-1-13(2-9-17)11-18-22(30)34-21(28-18)14-3-6-16(27)7-4-14/h1-12H/b18-11-
• InChIKey: NRPYJWVEYHRIIS-WQRHYEAKSA-N
• XLogP: 6.36
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.26
LogP ≤ 5	6.36
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)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19670805) is (4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(I)cc2)=N/C1=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.

What is the InChIKey of (4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is NRPYJWVEYHRIIS-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H12F3IN2O5/c24-23(25,26)15-5-10-20(19(12-15)29(31)32)33-17-8-1-13(2-9-17)11-18-22(30)34-21(28-18)14-3-6-16(27)7-4-14/h1-12H/b18-11-.

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

(4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 580.26 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19670805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).