(5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C24H21N3O4 — CID 50856201

About (5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50856201) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50856201
• Molecular Formula: C24H21N3O4
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.15
• IUPAC Name: (5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(C)n3-c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C24H21N3O4/c1-3-31-20-13-11-18(12-14-20)27-23(29)21(22(28)25-24(27)30)15-19-10-9-16(2)26(19)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,25,28,30)/b21-15+
• InChIKey: LHGHZLLEHFYTKB-RCCKNPSSSA-N
• XLogP: 3.85
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	3.85
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)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50856201) is (5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(C)n3-c3ccccc3)C2=O)cc1.

What is the InChIKey of (5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is LHGHZLLEHFYTKB-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-3-31-20-13-11-18(12-14-20)27-23(29)21(22(28)25-24(27)30)15-19-10-9-16(2)26(19)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,25,28,30)/b21-15+.

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

(5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 415.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50856201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).