(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

C26H20ClN3O2 — CID 126071464

About (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 126071464) has the molecular formula C26H20ClN3O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
• PubChem CID: 126071464
• Molecular Formula: C26H20ClN3O2
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.12
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cccc2ccccc12
• InChI: InChI=1S/C26H20ClN3O2/c1-16-13-19(17(2)29(16)24-12-5-8-18-7-3-4-11-22(18)24)14-23-25(31)30(26(32)28-23)21-10-6-9-20(27)15-21/h3-15H,1-2H3,(H,28,32)/b23-14+
• InChIKey: GANQCASCQHQJNM-OEAKJJBVSA-N
• XLogP: 6.00
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.92
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (CID 126071464) is (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is Cc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cccc2ccccc12.

What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?

The InChIKey is GANQCASCQHQJNM-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H20ClN3O2/c1-16-13-19(17(2)29(16)24-12-5-8-18-7-3-4-11-22(18)24)14-23-25(31)30(26(32)28-23)21-10-6-9-20(27)15-21/h3-15H,1-2H3,(H,28,32)/b23-14+.

What are the key properties of (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?

(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 441.92 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126071464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).