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

C27H20Cl3N3O6 — CID 126228647

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

N-(4-chlorophenyl)-2-[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide (PubChem CID 126228647) has the molecular formula C27H20Cl3N3O6 and a molecular weight of 588.83 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
• PubChem CID: 126228647
• Molecular Formula: C27H20Cl3N3O6
• Molecular Weight: 588.83 g/mol
• Exact Mass: 587.04
• IUPAC Name: N-(4-chlorophenyl)-2-[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H20Cl3N3O6/c1-2-38-23-12-15(3-10-22(23)39-14-24(34)31-17-6-4-16(28)5-7-17)11-19-25(35)32-27(37)33(26(19)36)18-8-9-20(29)21(30)13-18/h3-13H,2,14H2,1H3,(H,31,34)(H,32,35,37)/b19-11+
• InChIKey: CUGWICVGIHEMAJ-YBFXNURJSA-N
• XLogP: 5.73
• 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	588.83
LogP ≤ 5	5.73
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-(4-chlorophenyl)-2-[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide (CID 126228647) is N-(4-chlorophenyl)-2-[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is CUGWICVGIHEMAJ-YBFXNURJSA-N. The full InChI is InChI=1S/C27H20Cl3N3O6/c1-2-38-23-12-15(3-10-22(23)39-14-24(34)31-17-6-4-16(28)5-7-17)11-19-25(35)32-27(37)33(26(19)36)18-8-9-20(29)21(30)13-18/h3-13H,2,14H2,1H3,(H,31,34)(H,32,35,37)/b19-11+.

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

N-(4-chlorophenyl)-2-[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 588.83 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 126228647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).