(5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione

C34H24ClN3O3 — CID 124533018

About (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 124533018) has the molecular formula C34H24ClN3O3 and a molecular weight of 558.04 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 124533018
• Molecular Formula: C34H24ClN3O3
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.15
• IUPAC Name: (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)/C(=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C(=O)N(c2ccccc2)C1=O
• InChI: InChI=1S/C34H24ClN3O3/c1-36-32(39)29(33(40)38(34(36)41)27-15-9-4-10-16-27)21-25-22-30(23-11-5-2-6-12-23)37(28-19-17-26(35)18-20-28)31(25)24-13-7-3-8-14-24/h2-22H,1H3/b29-21-
• InChIKey: NGMBPUJOLUDKGT-ANYBSYGZSA-N
• XLogP: 7.47
• TPSA: 62.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione (CID 124533018) is (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione is CN1C(=O)/C(=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C(=O)N(c2ccccc2)C1=O.

What is the InChIKey of (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is NGMBPUJOLUDKGT-ANYBSYGZSA-N. The full InChI is InChI=1S/C34H24ClN3O3/c1-36-32(39)29(33(40)38(34(36)41)27-15-9-4-10-16-27)21-25-22-30(23-11-5-2-6-12-23)37(28-19-17-26(35)18-20-28)31(25)24-13-7-3-8-14-24/h2-22H,1H3/b29-21-.

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

(5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 558.04 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124533018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).