2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide

C28H24IN3O6 — CID 126051304

About 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide

2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126051304) has the molecular formula C28H24IN3O6 and a molecular weight of 625.42 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126051304
• Molecular Formula: C28H24IN3O6
• Molecular Weight: 625.42 g/mol
• Exact Mass: 625.07
• IUPAC Name: 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C28H24IN3O6/c1-16-9-10-20(11-17(16)2)32-27(35)21(26(34)31-28(32)36)12-18-13-22(29)25(23(14-18)37-3)38-15-24(33)30-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,30,33)(H,31,34,36)/b21-12+
• InChIKey: DYKTWFOZGHKIJD-CIAFOILYSA-N
• XLogP: 4.60
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.42
LogP ≤ 5	4.60
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': 'iodine', '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-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide (CID 126051304) is 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1.

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

The InChIKey is DYKTWFOZGHKIJD-CIAFOILYSA-N. The full InChI is InChI=1S/C28H24IN3O6/c1-16-9-10-20(11-17(16)2)32-27(35)21(26(34)31-28(32)36)12-18-13-22(29)25(23(14-18)37-3)38-15-24(33)30-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,30,33)(H,31,34,36)/b21-12+.

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

2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 625.42 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126051304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).