N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

C27H20Br2ClN3O6 — CID 126271140

About N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126271140) has the molecular formula C27H20Br2ClN3O6 and a molecular weight of 677.73 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126271140
• Molecular Formula: C27H20Br2ClN3O6
• Molecular Weight: 677.73 g/mol
• Exact Mass: 674.94
• IUPAC Name: N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)Nc4ccccc4Cl)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C27H20Br2ClN3O6/c1-2-38-17-9-7-16(8-10-17)33-26(36)18(25(35)32-27(33)37)11-15-12-19(28)24(20(29)13-15)39-14-23(34)31-22-6-4-3-5-21(22)30/h3-13H,2,14H2,1H3,(H,31,34)(H,32,35,37)/b18-11+
• InChIKey: NCBBEPQLBTYTHV-WOJGMQOQSA-N
• XLogP: 5.95
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126271140) is N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)Nc4ccccc4Cl)c(Br)c3)C2=O)cc1.

What is the InChIKey of N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is NCBBEPQLBTYTHV-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H20Br2ClN3O6/c1-2-38-17-9-7-16(8-10-17)33-26(36)18(25(35)32-27(33)37)11-15-12-19(28)24(20(29)13-15)39-14-23(34)31-22-6-4-3-5-21(22)30/h3-13H,2,14H2,1H3,(H,31,34)(H,32,35,37)/b18-11+.

What are the key properties of N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 677.73 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126271140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).