(5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C24H15FIN3O6 — CID 124532509

About (5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124532509) has the molecular formula C24H15FIN3O6 and a molecular weight of 587.30 g/mol. Its IUPAC name is (5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532509
• Molecular Formula: C24H15FIN3O6
• Molecular Weight: 587.30 g/mol
• Exact Mass: 587.00
• IUPAC Name: (5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
• InChI: InChI=1S/C24H15FIN3O6/c25-16-4-8-17(9-5-16)28-23(31)19(22(30)27-24(28)32)11-15-3-10-21(20(26)12-15)35-13-14-1-6-18(7-2-14)29(33)34/h1-12H,13H2,(H,27,30,32)/b19-11+
• InChIKey: WNGHALXXIHPLMR-YBFXNURJSA-N
• XLogP: 4.58
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.30
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124532509) is (5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1.

What is the InChIKey of (5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is WNGHALXXIHPLMR-YBFXNURJSA-N. The full InChI is InChI=1S/C24H15FIN3O6/c25-16-4-8-17(9-5-16)28-23(31)19(22(30)27-24(28)32)11-15-3-10-21(20(26)12-15)35-13-14-1-6-18(7-2-14)29(33)34/h1-12H,13H2,(H,27,30,32)/b19-11+.

What are the key properties of (5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 587.30 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).