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

C26H29ClN2O5 — CID 4667276

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

1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4667276) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 4667276
• Molecular Formula: C26H29ClN2O5
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.18
• IUPAC Name: 1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCCCCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC
• InChI: InChI=1S/C26H29ClN2O5/c1-3-4-5-6-7-8-15-34-22-14-9-18(17-23(22)33-2)16-21-24(30)28-26(32)29(25(21)31)20-12-10-19(27)11-13-20/h9-14,16-17H,3-8,15H2,1-2H3,(H,28,30,32)
• InChIKey: HBJBNHDGEMUDKZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	5.75
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': 'Aliphatic_long_chain', '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-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 4667276) is 1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCCCCCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC.

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

The InChIKey is HBJBNHDGEMUDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c1-3-4-5-6-7-8-15-34-22-14-9-18(17-23(22)33-2)16-21-24(30)28-26(32)29(25(21)31)20-12-10-19(27)11-13-20/h9-14,16-17H,3-8,15H2,1-2H3,(H,28,30,32).

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

1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 484.98 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4667276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).