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

C29H27BrN2O6 — CID 3948743

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

1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3948743) has the molecular formula C29H27BrN2O6 and a molecular weight of 579.45 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3948743
• Molecular Formula: C29H27BrN2O6
• Molecular Weight: 579.45 g/mol
• Exact Mass: 578.11
• IUPAC Name: 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1c(C)cccc1C
• InChI: InChI=1S/C29H27BrN2O6/c1-4-36-25-17-20(8-13-24(25)37-14-15-38-26-18(2)6-5-7-19(26)3)16-23-27(33)31-29(35)32(28(23)34)22-11-9-21(30)10-12-22/h5-13,16-17H,4,14-15H2,1-3H3,(H,31,33,35)
• InChIKey: FLAMVRKGOUBNNT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.45
LogP ≤ 5	5.59
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-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3948743) is 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1c(C)cccc1C.

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

The InChIKey is FLAMVRKGOUBNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O6/c1-4-36-25-17-20(8-13-24(25)37-14-15-38-26-18(2)6-5-7-19(26)3)16-23-27(33)31-29(35)32(28(23)34)22-11-9-21(30)10-12-22/h5-13,16-17H,4,14-15H2,1-3H3,(H,31,33,35).

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

1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 579.45 g/mol, XLogP of 5.59, 9 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-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3948743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).