1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C26H27IN2O5 — CID 3381297

About 1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3381297) has the molecular formula C26H27IN2O5 and a molecular weight of 574.42 g/mol. Its IUPAC name is 1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3381297
• Molecular Formula: C26H27IN2O5
• Molecular Weight: 574.42 g/mol
• Exact Mass: 574.10
• IUPAC Name: 1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc(I)cc1
• InChI: InChI=1S/C26H27IN2O5/c1-2-33-23-15-18(10-13-22(23)34-16-17-8-11-19(27)12-9-17)14-21-24(30)28-26(32)29(25(21)31)20-6-4-3-5-7-20/h8-15,20H,2-7,16H2,1H3,(H,28,30,32)
• InChIKey: ULWOAOKTZHUJSK-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.42
LogP ≤ 5	5.06
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 1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3381297) is 1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc(I)cc1.

What is the InChIKey of 1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is ULWOAOKTZHUJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27IN2O5/c1-2-33-23-15-18(10-13-22(23)34-16-17-8-11-19(27)12-9-17)14-21-24(30)28-26(32)29(25(21)31)20-6-4-3-5-7-20/h8-15,20H,2-7,16H2,1H3,(H,28,30,32).

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

1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 574.42 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3381297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).