2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile

C30H24BrN3O5 — CID 124533532

About 2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile

2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile (PubChem CID 124533532) has the molecular formula C30H24BrN3O5 and a molecular weight of 586.44 g/mol. Its IUPAC name is 2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
• PubChem CID: 124533532
• Molecular Formula: C30H24BrN3O5
• Molecular Weight: 586.44 g/mol
• Exact Mass: 585.09
• IUPAC Name: 2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OCc1ccccc1C#N
• InChI: InChI=1S/C30H24BrN3O5/c1-3-7-20-14-19(16-26(38-4-2)27(20)39-18-22-9-6-5-8-21(22)17-32)15-25-28(35)33-30(37)34(29(25)36)24-12-10-23(31)11-13-24/h3,5-6,8-16H,1,4,7,18H2,2H3,(H,33,35,37)/b25-15+
• InChIKey: CPTVKVFCQHQEFE-MFKUBSTISA-N
• XLogP: 5.69
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.44
LogP ≤ 5	5.69
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': 'isolated_alkene', '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 2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile (CID 124533532) is 2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

The InChIKey is CPTVKVFCQHQEFE-MFKUBSTISA-N. The full InChI is InChI=1S/C30H24BrN3O5/c1-3-7-20-14-19(16-26(38-4-2)27(20)39-18-22-9-6-5-8-21(22)17-32)15-25-28(35)33-30(37)34(29(25)36)24-12-10-23(31)11-13-24/h3,5-6,8-16H,1,4,7,18H2,2H3,(H,33,35,37)/b25-15+.

What are the key properties of 2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile has a molecular weight of 586.44 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 124533532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).