1-cyclohexyl-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C28H26N2O4 — CID 3719920

About 1-cyclohexyl-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-cyclohexyl-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3719920) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-cyclohexyl-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-cyclohexyl-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3719920
• Molecular Formula: C28H26N2O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.19
• IUPAC Name: 1-cyclohexyl-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1ccccc1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C28H26N2O4/c31-26-24(27(32)30(28(33)29-26)23-11-2-1-3-12-23)17-22-10-6-7-13-25(22)34-18-19-14-15-20-8-4-5-9-21(20)16-19/h4-10,13-17,23H,1-3,11-12,18H2,(H,29,31,33)
• InChIKey: FJGLVKKHJMTRHX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.21
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': '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-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-cyclohexyl-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3719920) is 1-cyclohexyl-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-cyclohexyl-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1ccccc1OCc1ccc2ccccc2c1.

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

The InChIKey is FJGLVKKHJMTRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c31-26-24(27(32)30(28(33)29-26)23-11-2-1-3-12-23)17-22-10-6-7-13-25(22)34-18-19-14-15-20-8-4-5-9-21(20)16-19/h4-10,13-17,23H,1-3,11-12,18H2,(H,29,31,33).

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

1-cyclohexyl-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 454.53 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3719920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).