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

C28H22BrN3O8 — CID 124532059

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

2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 124532059) has the molecular formula C28H22BrN3O8 and a molecular weight of 608.40 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]-N-phenylacetamide.

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]-N-phenylacetamide
• PubChem CID: 124532059
• Molecular Formula: C28H22BrN3O8
• Molecular Weight: 608.40 g/mol
• Exact Mass: 607.06
• 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]-N-phenylacetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C28H22BrN3O8/c1-2-37-22-11-16(20(29)13-24(22)38-14-25(33)30-17-6-4-3-5-7-17)10-19-26(34)31-28(36)32(27(19)35)18-8-9-21-23(12-18)40-15-39-21/h3-13H,2,14-15H2,1H3,(H,30,33)(H,31,34,36)/b19-10+
• InChIKey: MZMKZICDRUNNAG-VXLYETTFSA-N
• XLogP: 4.26
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.40
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
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]-N-phenylacetamide?

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]-N-phenylacetamide (CID 124532059) is 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]-N-phenylacetamide.

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]-N-phenylacetamide?

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]-N-phenylacetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1.

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]-N-phenylacetamide?

The InChIKey is MZMKZICDRUNNAG-VXLYETTFSA-N. The full InChI is InChI=1S/C28H22BrN3O8/c1-2-37-22-11-16(20(29)13-24(22)38-14-25(33)30-17-6-4-3-5-7-17)10-19-26(34)31-28(36)32(27(19)35)18-8-9-21-23(12-18)40-15-39-21/h3-13H,2,14-15H2,1H3,(H,30,33)(H,31,34,36)/b19-10+.

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]-N-phenylacetamide?

2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 608.40 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 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]-N-phenylacetamide is sourced from PubChem (CID 124532059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).