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

C27H21BrClN3O6 — CID 126261188

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

2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 126261188) has the molecular formula C27H21BrClN3O6 and a molecular weight of 598.84 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126261188
• Molecular Formula: C27H21BrClN3O6
• Molecular Weight: 598.84 g/mol
• Exact Mass: 597.03
• IUPAC Name: 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C27H21BrClN3O6/c1-2-37-23-14-16(7-12-22(23)38-15-24(33)30-21-6-4-3-5-20(21)29)13-19-25(34)31-27(36)32(26(19)35)18-10-8-17(28)9-11-18/h3-14H,2,15H2,1H3,(H,30,33)(H,31,34,36)/b19-13+
• InChIKey: KEOAKLZWRDUZRW-CPNJWEJPSA-N
• XLogP: 5.19
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.84
LogP ≤ 5	5.19
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 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide (CID 126261188) is 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1Cl.

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

The InChIKey is KEOAKLZWRDUZRW-CPNJWEJPSA-N. The full InChI is InChI=1S/C27H21BrClN3O6/c1-2-37-23-14-16(7-12-22(23)38-15-24(33)30-21-6-4-3-5-20(21)29)13-19-25(34)31-27(36)32(26(19)35)18-10-8-17(28)9-11-18/h3-14H,2,15H2,1H3,(H,30,33)(H,31,34,36)/b19-13+.

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

2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide has a molecular weight of 598.84 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 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-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126261188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).