5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

C25H24ClIN2O5 — CID 3894803

About 5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 3894803) has the molecular formula C25H24ClIN2O5 and a molecular weight of 594.83 g/mol. Its IUPAC name is 5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 3894803
• Molecular Formula: C25H24ClIN2O5
• Molecular Weight: 594.83 g/mol
• Exact Mass: 594.04
• IUPAC Name: 5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H24ClIN2O5/c1-33-21-13-16(12-20(27)22(21)34-14-15-7-9-17(26)10-8-15)11-19-23(30)28-25(32)29(24(19)31)18-5-3-2-4-6-18/h7-13,18H,2-6,14H2,1H3,(H,28,30,32)
• InChIKey: JQRYRLHBHDOQGJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.83
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 3894803) is 5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccc(Cl)cc1.

What is the InChIKey of 5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?

The InChIKey is JQRYRLHBHDOQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClIN2O5/c1-33-21-13-16(12-20(27)22(21)34-14-15-7-9-17(26)10-8-15)11-19-23(30)28-25(32)29(24(19)31)18-5-3-2-4-6-18/h7-13,18H,2-6,14H2,1H3,(H,28,30,32).

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

5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 594.83 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3894803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).