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

C28H25BrN2O6 — CID 4036937

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

1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4036937) has the molecular formula C28H25BrN2O6 and a molecular weight of 565.42 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 4036937
• Molecular Formula: C28H25BrN2O6
• Molecular Weight: 565.42 g/mol
• Exact Mass: 564.09
• IUPAC Name: 1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1cc(C)ccc1C
• InChI: InChI=1S/C28H25BrN2O6/c1-17-4-5-18(2)24(14-17)37-13-12-36-23-11-6-19(16-25(23)35-3)15-22-26(32)30-28(34)31(27(22)33)21-9-7-20(29)8-10-21/h4-11,14-16H,12-13H2,1-3H3,(H,30,32,34)
• InChIKey: ZSIQOGLKCLAKPW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.42
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 4036937) is 1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1cc(C)ccc1C.

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

The InChIKey is ZSIQOGLKCLAKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O6/c1-17-4-5-18(2)24(14-17)37-13-12-36-23-11-6-19(16-25(23)35-3)15-22-26(32)30-28(34)31(27(22)33)21-9-7-20(29)8-10-21/h4-11,14-16H,12-13H2,1-3H3,(H,30,32,34).

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

1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 565.42 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4036937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).