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

C30H24N2O5 — CID 94849115

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

(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (PubChem CID 94849115) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
• PubChem CID: 94849115
• Molecular Formula: C30H24N2O5
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.17
• IUPAC Name: (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)N(c3cccc4ccccc34)C2=O)ccc1O
• InChI: InChI=1S/C30H24N2O5/c1-3-37-27-18-20(14-15-26(27)33)17-24-28(34)31(22-11-6-8-19(2)16-22)30(36)32(29(24)35)25-13-7-10-21-9-4-5-12-23(21)25/h4-18,33H,3H2,1-2H3/b24-17+
• InChIKey: ASRLZIKKRJULEB-JJIBRWJFSA-N
• XLogP: 5.84
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	5.84
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': '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-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (CID 94849115) is (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)N(c3cccc4ccccc34)C2=O)ccc1O.

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

The InChIKey is ASRLZIKKRJULEB-JJIBRWJFSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-3-37-27-18-20(14-15-26(27)33)17-24-28(34)31(22-11-6-8-19(2)16-22)30(36)32(29(24)35)25-13-7-10-21-9-4-5-12-23(21)25/h4-18,33H,3H2,1-2H3/b24-17+.

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

(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 492.53 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 94849115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).