5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

C25H18BrClN2O5 — CID 4274778

About 5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 4274778) has the molecular formula C25H18BrClN2O5 and a molecular weight of 541.79 g/mol. Its IUPAC name is 5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 4274778
• Molecular Formula: C25H18BrClN2O5
• Molecular Weight: 541.79 g/mol
• Exact Mass: 540.01
• IUPAC Name: 5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(OCCOc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C25H18BrClN2O5/c26-17-3-11-21(12-4-17)34-14-13-33-20-9-1-16(2-10-20)15-22-23(30)28-25(32)29(24(22)31)19-7-5-18(27)6-8-19/h1-12,15H,13-14H2,(H,28,30,32)
• InChIKey: KUXZSXRMPGEYSB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.79
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 4274778) is 5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(OCCOc2ccc(Br)cc2)cc1.

What is the InChIKey of 5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is KUXZSXRMPGEYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClN2O5/c26-17-3-11-21(12-4-17)34-14-13-33-20-9-1-16(2-10-20)15-22-23(30)28-25(32)29(24(22)31)19-7-5-18(27)6-8-19/h1-12,15H,13-14H2,(H,28,30,32).

What are the key properties of 5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?

5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 541.79 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4274778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).