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

C28H19ClN2O4 — CID 3303347

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

1-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3303347) has the molecular formula C28H19ClN2O4 and a molecular weight of 482.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3303347
• Molecular Formula: C28H19ClN2O4
• Molecular Weight: 482.92 g/mol
• Exact Mass: 482.10
• IUPAC Name: 1-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H19ClN2O4/c29-21-12-14-22(15-13-21)31-27(33)24(26(32)30-28(31)34)16-19-7-2-4-11-25(19)35-17-20-9-5-8-18-6-1-3-10-23(18)20/h1-16H,17H2,(H,30,32,34)
• InChIKey: IMOWYUACIIXSAS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.92
LogP ≤ 5	5.74
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-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3303347) is 1-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccccc1OCc1cccc2ccccc12.

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

The InChIKey is IMOWYUACIIXSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2O4/c29-21-12-14-22(15-13-21)31-27(33)24(26(32)30-28(31)34)16-19-7-2-4-11-25(19)35-17-20-9-5-8-18-6-1-3-10-23(18)20/h1-16H,17H2,(H,30,32,34).

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

1-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 482.92 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3303347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).