(5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C28H19BrN2O4 — CID 124533344

About (5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124533344) has the molecular formula C28H19BrN2O4 and a molecular weight of 527.37 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124533344
• Molecular Formula: C28H19BrN2O4
• Molecular Weight: 527.37 g/mol
• Exact Mass: 526.05
• IUPAC Name: (5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(OCc2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C28H19BrN2O4/c29-22-9-11-23(12-10-22)31-27(33)25(26(32)30-28(31)34)16-18-6-13-24(14-7-18)35-17-19-5-8-20-3-1-2-4-21(20)15-19/h1-16H,17H2,(H,30,32,34)/b25-16+
• InChIKey: SPBCEQFLVAAXTP-PCLIKHOPSA-N
• XLogP: 5.85
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.37
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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 (5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124533344) is (5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(OCc2ccc3ccccc3c2)cc1.

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

The InChIKey is SPBCEQFLVAAXTP-PCLIKHOPSA-N. The full InChI is InChI=1S/C28H19BrN2O4/c29-22-9-11-23(12-10-22)31-27(33)25(26(32)30-28(31)34)16-18-6-13-24(14-7-18)35-17-19-5-8-20-3-1-2-4-21(20)15-19/h1-16H,17H2,(H,30,32,34)/b25-16+.

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

(5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 527.37 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124533344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).