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

C26H21BrN2O5 — CID 3969880

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

1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3969880) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3969880
• Molecular Formula: C26H21BrN2O5
• Molecular Weight: 521.37 g/mol
• Exact Mass: 520.06
• IUPAC Name: 1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2)cc1
• InChI: InChI=1S/C26H21BrN2O5/c1-17-5-11-21(12-6-17)33-13-14-34-22-4-2-3-18(15-22)16-23-24(30)28-26(32)29(25(23)31)20-9-7-19(27)8-10-20/h2-12,15-16H,13-14H2,1H3,(H,28,30,32)
• InChIKey: FTDNAMBFVYBNDN-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	4.88
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 1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3969880) is 1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2)cc1.

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

The InChIKey is FTDNAMBFVYBNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-17-5-11-21(12-6-17)33-13-14-34-22-4-2-3-18(15-22)16-23-24(30)28-26(32)29(25(23)31)20-9-7-19(27)8-10-20/h2-12,15-16H,13-14H2,1H3,(H,28,30,32).

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

1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 521.37 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3969880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).