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

C24H21Cl2N3O3 — CID 126195965

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

(5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione (PubChem CID 126195965) has the molecular formula C24H21Cl2N3O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione
• PubChem CID: 126195965
• Molecular Formula: C24H21Cl2N3O3
• Molecular Weight: 470.36 g/mol
• Exact Mass: 469.10
• IUPAC Name: (5E)-5-[[1-[4-[(2,4-dichlorophenyl)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(Cl)cc2Cl)cc1
• InChI: InChI=1S/C24H21Cl2N3O3/c1-14-10-17(11-22-23(30)28(3)24(31)27-22)15(2)29(14)19-6-8-20(9-7-19)32-13-16-4-5-18(25)12-21(16)26/h4-12H,13H2,1-3H3,(H,27,31)/b22-11+
• InChIKey: SADMOVVQXFPCME-SSDVNMTOSA-N
• XLogP: 5.50
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	5.50
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-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione (CID 126195965) is (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[1-[4-[(2,4-dichlorophenyl)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(Cl)cc2Cl)cc1.

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

The InChIKey is SADMOVVQXFPCME-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3/c1-14-10-17(11-22-23(30)28(3)24(31)27-22)15(2)29(14)19-6-8-20(9-7-19)32-13-16-4-5-18(25)12-21(16)26/h4-12H,13H2,1-3H3,(H,27,31)/b22-11+.

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

(5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione has a molecular weight of 470.36 g/mol, XLogP of 5.50, 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-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 126195965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).