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

C26H20ClN3O6 — CID 126260809

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

N-(2-chlorophenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126260809) has the molecular formula C26H20ClN3O6 and a molecular weight of 505.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126260809
• Molecular Formula: C26H20ClN3O6
• Molecular Weight: 505.91 g/mol
• Exact Mass: 505.10
• IUPAC Name: N-(2-chlorophenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc(OCC(=O)Nc4ccccc4Cl)c3)C2=O)cc1
• InChI: InChI=1S/C26H20ClN3O6/c1-35-18-11-9-17(10-12-18)30-25(33)20(24(32)29-26(30)34)14-16-5-4-6-19(13-16)36-15-23(31)28-22-8-3-2-7-21(22)27/h2-14H,15H2,1H3,(H,28,31)(H,29,32,34)/b20-14+
• InChIKey: FEXMWSYZFVGUJB-XSFVSMFZSA-N
• XLogP: 4.03
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.91
LogP ≤ 5	4.03
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 N-(2-chlorophenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126260809) is N-(2-chlorophenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is COc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc(OCC(=O)Nc4ccccc4Cl)c3)C2=O)cc1.

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

The InChIKey is FEXMWSYZFVGUJB-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H20ClN3O6/c1-35-18-11-9-17(10-12-18)30-25(33)20(24(32)29-26(30)34)14-16-5-4-6-19(13-16)36-15-23(31)28-22-8-3-2-7-21(22)27/h2-14H,15H2,1H3,(H,28,31)(H,29,32,34)/b20-14+.

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

N-(2-chlorophenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 505.91 g/mol, XLogP of 4.03, 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-[3-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126260809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).