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

C27H21Cl2N3O6 — CID 126386178

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

2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 126386178) has the molecular formula C27H21Cl2N3O6 and a molecular weight of 554.39 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126386178
• Molecular Formula: C27H21Cl2N3O6
• Molecular Weight: 554.39 g/mol
• Exact Mass: 553.08
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Cl
• InChI: InChI=1S/C27H21Cl2N3O6/c1-15-7-9-17(28)13-21(15)32-26(35)18(25(34)31-27(32)36)11-16-8-10-22(19(29)12-16)38-14-24(33)30-20-5-3-4-6-23(20)37-2/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b18-11+
• InChIKey: HPMBLVHTBPSAIL-WOJGMQOQSA-N
• XLogP: 4.99
• 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	554.39
LogP ≤ 5	4.99
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-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 126386178) is 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Cl.

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

The InChIKey is HPMBLVHTBPSAIL-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H21Cl2N3O6/c1-15-7-9-17(28)13-21(15)32-26(35)18(25(34)31-27(32)36)11-16-8-10-22(19(29)12-16)38-14-24(33)30-20-5-3-4-6-23(20)37-2/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b18-11+.

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

2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 554.39 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126386178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).