(5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione

C25H24ClN3O2 — CID 126077653

About (5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 126077653) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 126077653
• Molecular Formula: C25H24ClN3O2
• Molecular Weight: 433.94 g/mol
• Exact Mass: 433.16
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(C(C)C)cc1
• InChI: InChI=1S/C25H24ClN3O2/c1-15(2)18-8-10-21(11-9-18)28-16(3)12-19(17(28)4)13-23-24(30)29(25(31)27-23)22-7-5-6-20(26)14-22/h5-15H,1-4H3,(H,27,31)/b23-13+
• InChIKey: QINLKVLUHGCPJJ-YDZHTSKRSA-N
• XLogP: 5.97
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.94
LogP ≤ 5	5.97
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-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione (CID 126077653) is (5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione is Cc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(C(C)C)cc1.

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

The InChIKey is QINLKVLUHGCPJJ-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c1-15(2)18-8-10-21(11-9-18)28-16(3)12-19(17(28)4)13-23-24(30)29(25(31)27-23)22-7-5-6-20(26)14-22/h5-15H,1-4H3,(H,27,31)/b23-13+.

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

(5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 433.94 g/mol, XLogP of 5.97, 4 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-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126077653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).