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

C27H21ClIN3O6 — CID 126053540

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

2-[4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126053540) has the molecular formula C27H21ClIN3O6 and a molecular weight of 645.84 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126053540
• Molecular Formula: C27H21ClIN3O6
• Molecular Weight: 645.84 g/mol
• Exact Mass: 645.02
• IUPAC Name: 2-[4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C27H21ClIN3O6/c1-15-6-5-7-17(10-15)30-23(33)14-38-24-20(29)12-16(13-22(24)37-2)11-18-25(34)31-27(36)32(26(18)35)21-9-4-3-8-19(21)28/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b18-11+
• InChIKey: NGEYDGZGZUDXSM-WOJGMQOQSA-N
• XLogP: 4.95
• 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	645.84
LogP ≤ 5	4.95
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-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 126053540) is 2-[4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1.

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

The InChIKey is NGEYDGZGZUDXSM-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H21ClIN3O6/c1-15-6-5-7-17(10-15)30-23(33)14-38-24-20(29)12-16(13-22(24)37-2)11-18-25(34)31-27(36)32(26(18)35)21-9-4-3-8-19(21)28/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b18-11+.

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

2-[4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 645.84 g/mol, XLogP of 4.95, 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-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126053540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).