(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione

C21H14BrClN2O3 — CID 2271798

About (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 2271798) has the molecular formula C21H14BrClN2O3 and a molecular weight of 457.71 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 2271798
• Molecular Formula: C21H14BrClN2O3
• Molecular Weight: 457.71 g/mol
• Exact Mass: 455.99
• IUPAC Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
• SMILES: O=C1N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C21H14BrClN2O3/c22-15-5-3-14(4-6-15)19-10-9-17(28-19)11-18-20(26)25(21(27)24-18)12-13-1-7-16(23)8-2-13/h1-11H,12H2,(H,24,27)/b18-11+
• InChIKey: GCNKZAVKSFRHFH-WOJGMQOQSA-N
• XLogP: 5.46
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.71
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione (CID 2271798) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione is O=C1N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccc(Cl)cc1.

What is the InChIKey of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is GCNKZAVKSFRHFH-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H14BrClN2O3/c22-15-5-3-14(4-6-15)19-10-9-17(28-19)11-18-20(26)25(21(27)24-18)12-13-1-7-16(23)8-2-13/h1-11H,12H2,(H,24,27)/b18-11+.

What are the key properties of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione?

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 457.71 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 2271798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).