(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

C25H27F2N3O2 — CID 50861578

About (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 50861578) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 50861578
• Molecular Formula: C25H27F2N3O2
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.21
• IUPAC Name: (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• SMILES: CCN1c2cc(F)c(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C25H27F2N3O2/c1-5-30-22-12-20(27)17(10-19(22)15(2)13-25(30,3)4)11-21-23(31)29(24(32)28-21)14-16-6-8-18(26)9-7-16/h6-12,15H,5,13-14H2,1-4H3,(H,28,32)/b21-11+
• InChIKey: KPJLIRCRBZYDCT-SRZZPIQSSA-N
• XLogP: 5.17
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	5.17
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-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 50861578) is (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is CCN1c2cc(F)c(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is KPJLIRCRBZYDCT-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-5-30-22-12-20(27)17(10-19(22)15(2)13-25(30,3)4)11-21-23(31)29(24(32)28-21)14-16-6-8-18(26)9-7-16/h6-12,15H,5,13-14H2,1-4H3,(H,28,32)/b21-11+.

What are the key properties of (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 439.51 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 50861578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).