(5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione

C26H26ClN3O3 — CID 126251074

About (5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione

(5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione (PubChem CID 126251074) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is (5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione
• PubChem CID: 126251074
• Molecular Formula: C26H26ClN3O3
• Molecular Weight: 463.97 g/mol
• Exact Mass: 463.17
• IUPAC Name: (5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione
• SMILES: CCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4Cl)cc3)c2C)C1=O
• InChI: InChI=1S/C26H26ClN3O3/c1-4-13-29-25(31)24(28-26(29)32)15-20-14-17(2)30(18(20)3)21-9-11-22(12-10-21)33-16-19-7-5-6-8-23(19)27/h5-12,14-15H,4,13,16H2,1-3H3,(H,28,32)/b24-15+
• InChIKey: KDVJSHRRVRLEAR-BUVRLJJBSA-N
• XLogP: 5.63
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.97
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione (CID 126251074) is (5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione is CCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4Cl)cc3)c2C)C1=O.

What is the InChIKey of (5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione?

The InChIKey is KDVJSHRRVRLEAR-BUVRLJJBSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-4-13-29-25(31)24(28-26(29)32)15-20-14-17(2)30(18(20)3)21-9-11-22(12-10-21)33-16-19-7-5-6-8-23(19)27/h5-12,14-15H,4,13,16H2,1-3H3,(H,28,32)/b24-15+.

What are the key properties of (5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione?

(5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione has a molecular weight of 463.97 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione is sourced from PubChem (CID 126251074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).