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

C27H29IN2O5 — CID 5032565

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

1-cyclohexyl-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5032565) has the molecular formula C27H29IN2O5 and a molecular weight of 588.44 g/mol. Its IUPAC name is 1-cyclohexyl-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-cyclohexyl-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 5032565
• Molecular Formula: C27H29IN2O5
• Molecular Weight: 588.44 g/mol
• Exact Mass: 588.11
• IUPAC Name: 1-cyclohexyl-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(I)c1OCc1cccc(C)c1
• InChI: InChI=1S/C27H29IN2O5/c1-3-34-23-15-19(14-22(28)24(23)35-16-18-9-7-8-17(2)12-18)13-21-25(31)29-27(33)30(26(21)32)20-10-5-4-6-11-20/h7-9,12-15,20H,3-6,10-11,16H2,1-2H3,(H,29,31,33)
• InChIKey: RMWGBZZXJMJXCP-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.44
LogP ≤ 5	5.37
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-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-cyclohexyl-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 5032565) is 1-cyclohexyl-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-cyclohexyl-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(I)c1OCc1cccc(C)c1.

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

The InChIKey is RMWGBZZXJMJXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29IN2O5/c1-3-34-23-15-19(14-22(28)24(23)35-16-18-9-7-8-17(2)12-18)13-21-25(31)29-27(33)30(26(21)32)20-10-5-4-6-11-20/h7-9,12-15,20H,3-6,10-11,16H2,1-2H3,(H,29,31,33).

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

1-cyclohexyl-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 588.44 g/mol, XLogP of 5.37, 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-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5032565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).