2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile

C28H20BrN3O7 — CID 124532005

About 2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile

2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 124532005) has the molecular formula C28H20BrN3O7 and a molecular weight of 590.39 g/mol. Its IUPAC name is 2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile
• PubChem CID: 124532005
• Molecular Formula: C28H20BrN3O7
• Molecular Weight: 590.39 g/mol
• Exact Mass: 589.05
• IUPAC Name: 2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCc1ccccc1C#N
• InChI: InChI=1S/C28H20BrN3O7/c1-2-36-23-10-18(21(29)12-25(23)37-14-17-6-4-3-5-16(17)13-30)9-20-26(33)31-28(35)32(27(20)34)19-7-8-22-24(11-19)39-15-38-22/h3-12H,2,14-15H2,1H3,(H,31,33,35)/b20-9+
• InChIKey: VJDNTAGHFQPHKC-AWQFTUOYSA-N
• XLogP: 4.69
• TPSA: 127.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.39
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile (CID 124532005) is 2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile?

The InChIKey is VJDNTAGHFQPHKC-AWQFTUOYSA-N. The full InChI is InChI=1S/C28H20BrN3O7/c1-2-36-23-10-18(21(29)12-25(23)37-14-17-6-4-3-5-16(17)13-30)9-20-26(33)31-28(35)32(27(20)34)19-7-8-22-24(11-19)39-15-38-22/h3-12H,2,14-15H2,1H3,(H,31,33,35)/b20-9+.

What are the key properties of 2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile?

2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 590.39 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 124532005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).