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

C27H20Cl3N3O6 — CID 126232342

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

2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126232342) has the molecular formula C27H20Cl3N3O6 and a molecular weight of 588.83 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126232342
• Molecular Formula: C27H20Cl3N3O6
• Molecular Weight: 588.83 g/mol
• Exact Mass: 587.04
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H20Cl3N3O6/c1-14-3-8-18(12-20(14)29)33-26(36)19(25(35)32-27(33)37)9-15-10-21(30)24(22(11-15)38-2)39-13-23(34)31-17-6-4-16(28)5-7-17/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35,37)/b19-9+
• InChIKey: PESNUMYJFCHKBV-DJKKODMXSA-N
• XLogP: 5.65
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	5.65
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-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 126232342) is 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1.

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

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

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

2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 588.83 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126232342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).