(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

C24H15ClFIN2O4 — CID 124532499

About (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124532499) has the molecular formula C24H15ClFIN2O4 and a molecular weight of 576.75 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532499
• Molecular Formula: C24H15ClFIN2O4
• Molecular Weight: 576.75 g/mol
• Exact Mass: 575.97
• IUPAC Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)c(I)c1
• InChI: InChI=1S/C24H15ClFIN2O4/c25-16-4-1-14(2-5-16)13-33-21-10-3-15(12-20(21)27)11-19-22(30)28-24(32)29(23(19)31)18-8-6-17(26)7-9-18/h1-12H,13H2,(H,28,30,32)/b19-11+
• InChIKey: QKJZCOQIWJXHDA-YBFXNURJSA-N
• XLogP: 5.33
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 124532499) is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

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

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

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

The InChIKey is QKJZCOQIWJXHDA-YBFXNURJSA-N. The full InChI is InChI=1S/C24H15ClFIN2O4/c25-16-4-1-14(2-5-16)13-33-21-10-3-15(12-20(21)27)11-19-22(30)28-24(32)29(23(19)31)18-8-6-17(26)7-9-18/h1-12H,13H2,(H,28,30,32)/b19-11+.

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

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 576.75 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).