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

C24H15BrF3N3O5 — CID 3868898

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

3-[(4-bromophenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 3868898) has the molecular formula C24H15BrF3N3O5 and a molecular weight of 562.30 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(4-bromophenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 3868898
• Molecular Formula: C24H15BrF3N3O5
• Molecular Weight: 562.30 g/mol
• Exact Mass: 561.01
• IUPAC Name: 3-[(4-bromophenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione
• SMILES: O=C1NC(=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1Cc1ccc(Br)cc1
• InChI: InChI=1S/C24H15BrF3N3O5/c25-17-6-1-15(2-7-17)13-30-22(32)19(29-23(30)33)11-14-3-8-18(9-4-14)36-21-10-5-16(24(26,27)28)12-20(21)31(34)35/h1-12H,13H2,(H,29,33)
• InChIKey: HYQXKFBRVXBKIL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.30
LogP ≤ 5	6.26
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 3-[(4-bromophenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione?

The IUPAC name of 3-[(4-bromophenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione (CID 3868898) is 3-[(4-bromophenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione.

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

The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione is O=C1NC(=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1Cc1ccc(Br)cc1.

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

The InChIKey is HYQXKFBRVXBKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrF3N3O5/c25-17-6-1-15(2-7-17)13-30-22(32)19(29-23(30)33)11-14-3-8-18(9-4-14)36-21-10-5-16(24(26,27)28)12-20(21)31(34)35/h1-12H,13H2,(H,29,33).

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

3-[(4-bromophenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 562.30 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromophenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 3868898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).