(5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione

C25H18F3N3O5 — CID 126237829

About (5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione

(5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 126237829) has the molecular formula C25H18F3N3O5 and a molecular weight of 497.43 g/mol. Its IUPAC name is (5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 126237829
• Molecular Formula: C25H18F3N3O5
• Molecular Weight: 497.43 g/mol
• Exact Mass: 497.12
• IUPAC Name: (5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione
• SMILES: Cc1ccc(CN2C(=O)N/C(=C/c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C25H18F3N3O5/c1-15-2-4-17(5-3-15)14-30-23(32)20(29-24(30)33)12-16-6-9-19(10-7-16)36-22-11-8-18(25(26,27)28)13-21(22)31(34)35/h2-13H,14H2,1H3,(H,29,33)/b20-12+
• InChIKey: DPWZEPFGECKCCI-UDWIEESQSA-N
• XLogP: 5.81
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione (CID 126237829) is (5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione is Cc1ccc(CN2C(=O)N/C(=C/c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)C2=O)cc1.

What is the InChIKey of (5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione?

The InChIKey is DPWZEPFGECKCCI-UDWIEESQSA-N. The full InChI is InChI=1S/C25H18F3N3O5/c1-15-2-4-17(5-3-15)14-30-23(32)20(29-24(30)33)12-16-6-9-19(10-7-16)36-22-11-8-18(25(26,27)28)13-21(22)31(34)35/h2-13H,14H2,1H3,(H,29,33)/b20-12+.

What are the key properties of (5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione?

(5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 497.43 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126237829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).