(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C28H22ClN3O3 — CID 126245507

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126245507) has the molecular formula C28H22ClN3O3 and a molecular weight of 483.96 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126245507
• Molecular Formula: C28H22ClN3O3
• Molecular Weight: 483.96 g/mol
• Exact Mass: 483.13
• IUPAC Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O
• InChI: InChI=1S/C28H22ClN3O3/c1-16-13-21(18(3)31(16)22-12-11-19-7-4-5-8-20(19)14-22)15-23-26(33)30-28(35)32(27(23)34)25-10-6-9-24(29)17(25)2/h4-15H,1-3H3,(H,30,33,35)/b23-15+
• InChIKey: PJZFATNQNKZBIV-HZHRSRAPSA-N
• XLogP: 5.88
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.96
LogP ≤ 5	5.88
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': '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 (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126245507) is (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O.

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

The InChIKey is PJZFATNQNKZBIV-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H22ClN3O3/c1-16-13-21(18(3)31(16)22-12-11-19-7-4-5-8-20(19)14-22)15-23-26(33)30-28(35)32(27(23)34)25-10-6-9-24(29)17(25)2/h4-15H,1-3H3,(H,30,33,35)/b23-15+.

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 483.96 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126245507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).