(5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione

C25H19ClIN3O6 — CID 126227805

About (5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione

(5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 126227805) has the molecular formula C25H19ClIN3O6 and a molecular weight of 619.80 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 126227805
• Molecular Formula: C25H19ClIN3O6
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.00
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H19ClIN3O6/c1-2-35-22-13-16(11-20(27)23(22)36-14-15-4-3-5-19(10-15)30(33)34)12-21-24(31)29(25(32)28-21)18-8-6-17(26)7-9-18/h3-13H,2,14H2,1H3,(H,28,32)/b21-12+
• InChIKey: SWXIHQBQHAXOKH-CIAFOILYSA-N
• XLogP: 5.93
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione (CID 126227805) is (5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione is CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of (5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?

The InChIKey is SWXIHQBQHAXOKH-CIAFOILYSA-N. The full InChI is InChI=1S/C25H19ClIN3O6/c1-2-35-22-13-16(11-20(27)23(22)36-14-15-4-3-5-19(10-15)30(33)34)12-21-24(31)29(25(32)28-21)18-8-6-17(26)7-9-18/h3-13H,2,14H2,1H3,(H,28,32)/b21-12+.

What are the key properties of (5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?

(5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 619.80 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126227805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).