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

C29H26ClN3O6 — CID 126229880

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

2-[4-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126229880) has the molecular formula C29H26ClN3O6 and a molecular weight of 548.00 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126229880
• Molecular Formula: C29H26ClN3O6
• Molecular Weight: 548.00 g/mol
• Exact Mass: 547.15
• IUPAC Name: 2-[4-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C29H26ClN3O6/c1-4-38-25-15-19(10-13-24(25)39-16-26(34)31-20-11-8-17(2)9-12-20)14-21-27(35)32-29(37)33(28(21)36)23-7-5-6-22(30)18(23)3/h5-15H,4,16H2,1-3H3,(H,31,34)(H,32,35,37)/b21-14+
• InChIKey: HPDQSADXTDHVNG-KGENOOAVSA-N
• XLogP: 5.04
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.00
LogP ≤ 5	5.04
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-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126229880) is 2-[4-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1.

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

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

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

2-[4-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 548.00 g/mol, XLogP of 5.04, 8 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-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126229880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).