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

C29H26ClN3O6 — CID 126259940

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

2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126259940) has the molecular formula C29H26ClN3O6 and a molecular weight of 548.00 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126259940
• Molecular Formula: C29H26ClN3O6
• Molecular Weight: 548.00 g/mol
• Exact Mass: 547.15
• IUPAC Name: 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C29H26ClN3O6/c1-16-6-5-7-23(18(16)3)31-26(34)15-39-24-11-9-19(13-25(24)38-4)12-21-27(35)32-29(37)33(28(21)36)20-10-8-17(2)22(30)14-20/h5-14H,15H2,1-4H3,(H,31,34)(H,32,35,37)/b21-12+
• InChIKey: CAPSJCVGNPXKON-CIAFOILYSA-N
• XLogP: 4.96
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.00
LogP ≤ 5	4.96
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-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide (CID 126259940) is 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1C.

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

The InChIKey is CAPSJCVGNPXKON-CIAFOILYSA-N. The full InChI is InChI=1S/C29H26ClN3O6/c1-16-6-5-7-23(18(16)3)31-26(34)15-39-24-11-9-19(13-25(24)38-4)12-21-27(35)32-29(37)33(28(21)36)20-10-8-17(2)22(30)14-20/h5-14H,15H2,1-4H3,(H,31,34)(H,32,35,37)/b21-12+.

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

2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 548.00 g/mol, XLogP of 4.96, 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-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126259940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).