5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

C31H27N3O4 — CID 126192956

About 5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126192956) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 126192956
• Molecular Formula: C31H27N3O4
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.20
• IUPAC Name: 5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(-n2c(C)cc(C=C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)c2C)cc1
• InChI: InChI=1S/C31H27N3O4/c1-4-38-27-17-15-26(16-18-27)32-21(2)19-23(22(32)3)20-28-29(35)33(24-11-7-5-8-12-24)31(37)34(30(28)36)25-13-9-6-10-14-25/h5-20H,4H2,1-3H3
• InChIKey: GTCFJGGFKILBJS-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 71.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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 5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 126192956) is 5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is CCOc1ccc(-n2c(C)cc(C=C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)c2C)cc1.

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

The InChIKey is GTCFJGGFKILBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-4-38-27-17-15-26(16-18-27)32-21(2)19-23(22(32)3)20-28-29(35)33(24-11-7-5-8-12-24)31(37)34(30(28)36)25-13-9-6-10-14-25/h5-20H,4H2,1-3H3.

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

5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 505.57 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126192956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).