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

C26H27ClN4O2 — CID 126252226

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

(5E)-3-(4-chlorophenyl)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 126252226) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 126252226
• Molecular Formula: C26H27ClN4O2
• Molecular Weight: 462.98 g/mol
• Exact Mass: 462.18
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
• SMILES: CCN(CC)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)c2C)cc1
• InChI: InChI=1S/C26H27ClN4O2/c1-5-29(6-2)21-11-13-22(14-12-21)30-17(3)15-19(18(30)4)16-24-25(32)31(26(33)28-24)23-9-7-20(27)8-10-23/h7-16H,5-6H2,1-4H3,(H,28,33)/b24-16+
• InChIKey: DCCZPYZELICUFJ-LFVJCYFKSA-N
• XLogP: 5.69
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.98
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-chlorophenyl)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione (CID 126252226) is (5E)-3-(4-chlorophenyl)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione is CCN(CC)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)c2C)cc1.

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

The InChIKey is DCCZPYZELICUFJ-LFVJCYFKSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-5-29(6-2)21-11-13-22(14-12-21)30-17(3)15-19(18(30)4)16-24-25(32)31(26(33)28-24)23-9-7-20(27)8-10-23/h7-16H,5-6H2,1-4H3,(H,28,33)/b24-16+.

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

(5E)-3-(4-chlorophenyl)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 462.98 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-chlorophenyl)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126252226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).