(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione

C25H26ClN3O2 — CID 50865106

About (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 50865106) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 50865106
• Molecular Formula: C25H26ClN3O2
• Molecular Weight: 435.96 g/mol
• Exact Mass: 435.17
• IUPAC Name: (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=C3/NC(=O)N(Cc4ccc(C)cc4)C3=O)cc21
• InChI: InChI=1S/C25H26ClN3O2/c1-15-6-8-17(9-7-15)14-29-23(30)21(27-24(29)31)11-18-10-19-16(2)13-25(3,4)28(5)22(19)12-20(18)26/h6-13H,14H2,1-5H3,(H,27,31)/b21-11+
• InChIKey: MPJHLSNAFBHMEE-SRZZPIQSSA-N
• XLogP: 5.37
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.96
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (CID 50865106) is (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=C3/NC(=O)N(Cc4ccc(C)cc4)C3=O)cc21.

What is the InChIKey of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is MPJHLSNAFBHMEE-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-15-6-8-17(9-7-15)14-29-23(30)21(27-24(29)31)11-18-10-19-16(2)13-25(3,4)28(5)22(19)12-20(18)26/h6-13H,14H2,1-5H3,(H,27,31)/b21-11+.

What are the key properties of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?

(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 435.96 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 50865106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).