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

C33H21ClFN3O3 — CID 124532437

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

(5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124532437) has the molecular formula C33H21ClFN3O3 and a molecular weight of 562.00 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532437
• Molecular Formula: C33H21ClFN3O3
• Molecular Weight: 562.00 g/mol
• Exact Mass: 561.13
• IUPAC Name: (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1
• InChI: InChI=1S/C33H21ClFN3O3/c34-24-11-15-26(16-12-24)37-29(21-7-3-1-4-8-21)20-23(30(37)22-9-5-2-6-10-22)19-28-31(39)36-33(41)38(32(28)40)27-17-13-25(35)14-18-27/h1-20H,(H,36,39,41)/b28-19-
• InChIKey: FENYGUWPLDRZLV-USHMODERSA-N
• XLogP: 7.27
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.00
LogP ≤ 5	7.27
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 (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 124532437) is (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1.

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

The InChIKey is FENYGUWPLDRZLV-USHMODERSA-N. The full InChI is InChI=1S/C33H21ClFN3O3/c34-24-11-15-26(16-12-24)37-29(21-7-3-1-4-8-21)20-23(30(37)22-9-5-2-6-10-22)19-28-31(39)36-33(41)38(32(28)40)27-17-13-25(35)14-18-27/h1-20H,(H,36,39,41)/b28-19-.

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

(5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 562.00 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 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-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).