(5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione

C28H20N2O4 — CID 94849062

About (5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione

(5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (PubChem CID 94849062) has the molecular formula C28H20N2O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is (5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
• PubChem CID: 94849062
• Molecular Formula: C28H20N2O4
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.14
• IUPAC Name: (5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3ccccc3O)C(=O)N(c3cccc4ccccc34)C2=O)cc1
• InChI: InChI=1S/C28H20N2O4/c1-18-13-15-21(16-14-18)29-26(32)23(17-20-8-3-5-12-25(20)31)27(33)30(28(29)34)24-11-6-9-19-7-2-4-10-22(19)24/h2-17,31H,1H3/b23-17+
• InChIKey: WEVLZGNLGADQCO-HAVVHWLPSA-N
• XLogP: 5.44
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	5.44
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 (5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (CID 94849062) is (5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)/C(=C\c3ccccc3O)C(=O)N(c3cccc4ccccc34)C2=O)cc1.

What is the InChIKey of (5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

The InChIKey is WEVLZGNLGADQCO-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H20N2O4/c1-18-13-15-21(16-14-18)29-26(32)23(17-20-8-3-5-12-25(20)31)27(33)30(28(29)34)24-11-6-9-19-7-2-4-10-22(19)24/h2-17,31H,1H3/b23-17+.

What are the key properties of (5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

(5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 448.48 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 94849062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).