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

C27H22ClN3O6 — CID 126054186

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

2-[2-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-methoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126054186) has the molecular formula C27H22ClN3O6 and a molecular weight of 519.94 g/mol. Its IUPAC name is 2-[2-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126054186
• Molecular Formula: C27H22ClN3O6
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-[2-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• SMILES: COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)c(OCC(=O)Nc2cccc(C)c2)c1
• InChI: InChI=1S/C27H22ClN3O6/c1-16-6-5-7-18(12-16)29-24(32)15-37-23-14-19(36-2)11-10-17(23)13-20-25(33)30-27(35)31(26(20)34)22-9-4-3-8-21(22)28/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,35)/b20-13+
• InChIKey: PKFRKPMROGHRTE-DEDYPNTBSA-N
• XLogP: 4.34
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	4.34
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-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-methoxyphenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[2-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-methoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 126054186) is 2-[2-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-methoxyphenoxy]-N-(3-methylphenyl)acetamide is COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)c(OCC(=O)Nc2cccc(C)c2)c1.

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

The InChIKey is PKFRKPMROGHRTE-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H22ClN3O6/c1-16-6-5-7-18(12-16)29-24(32)15-37-23-14-19(36-2)11-10-17(23)13-20-25(33)30-27(35)31(26(20)34)22-9-4-3-8-21(22)28/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,35)/b20-13+.

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

2-[2-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-methoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 519.94 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-methoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126054186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).