(5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione

C27H30FN3O2 — CID 50869045

About (5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione

(5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 50869045) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is (5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
• PubChem CID: 50869045
• Molecular Formula: C27H30FN3O2
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.23
• IUPAC Name: (5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
• SMILES: CCCN1c2cc(C)c(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C27H30FN3O2/c1-6-11-31-24-12-17(2)20(13-21(24)18(3)15-27(31,4)5)14-23-25(32)30(26(33)29-23)16-19-9-7-8-10-22(19)28/h7-10,12-15H,6,11,16H2,1-5H3,(H,29,33)/b23-14+
• InChIKey: MAFSQDLVLAFMPV-OEAKJJBVSA-N
• XLogP: 5.64
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	5.64
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)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione (CID 50869045) is (5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione is CCCN1c2cc(C)c(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2C(C)=CC1(C)C.

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

The InChIKey is MAFSQDLVLAFMPV-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-6-11-31-24-12-17(2)20(13-21(24)18(3)15-27(31,4)5)14-23-25(32)30(26(33)29-23)16-19-9-7-8-10-22(19)28/h7-10,12-15H,6,11,16H2,1-5H3,(H,29,33)/b23-14+.

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

(5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 447.55 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 50869045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).