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

C26H18Cl2IN3O6 — CID 126262048

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

N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide (PubChem CID 126262048) has the molecular formula C26H18Cl2IN3O6 and a molecular weight of 666.26 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide
• PubChem CID: 126262048
• Molecular Formula: C26H18Cl2IN3O6
• Molecular Weight: 666.26 g/mol
• Exact Mass: 664.96
• IUPAC Name: N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C26H18Cl2IN3O6/c1-37-21-11-14(10-19(29)23(21)38-13-22(33)30-20-8-3-2-7-18(20)28)9-17-24(34)31-26(36)32(25(17)35)16-6-4-5-15(27)12-16/h2-12H,13H2,1H3,(H,30,33)(H,31,34,36)/b17-9+
• InChIKey: LNVKJCPQMCFPEC-RQZCQDPDSA-N
• XLogP: 5.29
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.26
LogP ≤ 5	5.29
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 N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide (CID 126262048) is N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1Cl.

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

The InChIKey is LNVKJCPQMCFPEC-RQZCQDPDSA-N. The full InChI is InChI=1S/C26H18Cl2IN3O6/c1-37-21-11-14(10-19(29)23(21)38-13-22(33)30-20-8-3-2-7-18(20)28)9-17-24(34)31-26(36)32(25(17)35)16-6-4-5-15(27)12-16/h2-12H,13H2,1H3,(H,30,33)(H,31,34,36)/b17-9+.

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

N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide has a molecular weight of 666.26 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 126262048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).