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

C28H24ClN3O5 — CID 126273980

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

2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126273980) has the molecular formula C28H24ClN3O5 and a molecular weight of 517.97 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 126273980
• Molecular Formula: C28H24ClN3O5
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.14
• IUPAC Name: 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2cccc(/C=C3\C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c2)c(C)c1
• InChI: InChI=1S/C28H24ClN3O5/c1-16-7-10-24(18(3)11-16)30-25(33)15-37-21-6-4-5-19(12-21)13-22-26(34)31-28(36)32(27(22)35)20-9-8-17(2)23(29)14-20/h4-14H,15H2,1-3H3,(H,30,33)(H,31,34,36)/b22-13+
• InChIKey: PEAJSMBLXPVLBH-LPYMAVHISA-N
• XLogP: 4.95
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126273980) is 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2cccc(/C=C3\C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c2)c(C)c1.

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

The InChIKey is PEAJSMBLXPVLBH-LPYMAVHISA-N. The full InChI is InChI=1S/C28H24ClN3O5/c1-16-7-10-24(18(3)11-16)30-25(33)15-37-21-6-4-5-19(12-21)13-22-26(34)31-28(36)32(27(22)35)20-9-8-17(2)23(29)14-20/h4-14H,15H2,1-3H3,(H,30,33)(H,31,34,36)/b22-13+.

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

2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 517.97 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126273980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).