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

C24H22BrN3O3 — CID 126200022

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

(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione (PubChem CID 126200022) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione
• PubChem CID: 126200022
• Molecular Formula: C24H22BrN3O3
• Molecular Weight: 480.36 g/mol
• Exact Mass: 479.08
• IUPAC Name: (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2/NC(=O)N(C)C2=O)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C24H22BrN3O3/c1-15-12-18(13-22-23(29)27(3)24(30)26-22)16(2)28(15)20-8-10-21(11-9-20)31-14-17-4-6-19(25)7-5-17/h4-13H,14H2,1-3H3,(H,26,30)/b22-13+
• InChIKey: LVAJEIXUSQKFFO-LPYMAVHISA-N
• XLogP: 4.96
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.36
LogP ≤ 5	4.96
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-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione (CID 126200022) is (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione is Cc1cc(/C=C2/NC(=O)N(C)C2=O)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1.

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

The InChIKey is LVAJEIXUSQKFFO-LPYMAVHISA-N. The full InChI is InChI=1S/C24H22BrN3O3/c1-15-12-18(13-22-23(29)27(3)24(30)26-22)16(2)28(15)20-8-10-21(11-9-20)31-14-17-4-6-19(25)7-5-17/h4-13H,14H2,1-3H3,(H,26,30)/b22-13+.

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

(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione has a molecular weight of 480.36 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 126200022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).