(5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

C24H16BrClFN3O5 — CID 126016180

About (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126016180) has the molecular formula C24H16BrClFN3O5 and a molecular weight of 560.76 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 126016180
• Molecular Formula: C24H16BrClFN3O5
• Molecular Weight: 560.76 g/mol
• Exact Mass: 558.99
• IUPAC Name: (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• SMILES: O=C1N/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C24H16BrClFN3O5/c25-19-9-16(10-20(26)22(19)35-13-15-3-7-18(8-4-15)30(33)34)11-21-23(31)29(24(32)28-21)12-14-1-5-17(27)6-2-14/h1-11H,12-13H2,(H,28,32)/b21-11+
• InChIKey: GNNXJBJYONIQIF-SRZZPIQSSA-N
• XLogP: 5.82
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	5.82
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)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 126016180) is (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is O=C1N/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is GNNXJBJYONIQIF-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H16BrClFN3O5/c25-19-9-16(10-20(26)22(19)35-13-15-3-7-18(8-4-15)30(33)34)11-21-23(31)29(24(32)28-21)12-14-1-5-17(27)6-2-14/h1-11H,12-13H2,(H,28,32)/b21-11+.

What are the key properties of (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?

(5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 560.76 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126016180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).