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

C28H23Cl2N3O6 — CID 126266949

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

2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126266949) has the molecular formula C28H23Cl2N3O6 and a molecular weight of 568.41 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 126266949
• Molecular Formula: C28H23Cl2N3O6
• Molecular Weight: 568.41 g/mol
• Exact Mass: 567.10
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C)c(Cl)c4)c(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C28H23Cl2N3O6/c1-3-38-20-9-7-19(8-10-20)33-27(36)21(26(35)32-28(33)37)12-17-5-11-24(23(30)13-17)39-15-25(34)31-18-6-4-16(2)22(29)14-18/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35,37)/b21-12+
• InChIKey: WGEZTMSUXSGKLU-CIAFOILYSA-N
• XLogP: 5.38
• 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	568.41
LogP ≤ 5	5.38
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-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126266949) is 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C)c(Cl)c4)c(Cl)c3)C2=O)cc1.

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

The InChIKey is WGEZTMSUXSGKLU-CIAFOILYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O6/c1-3-38-20-9-7-19(8-10-20)33-27(36)21(26(35)32-28(33)37)12-17-5-11-24(23(30)13-17)39-15-25(34)31-18-6-4-16(2)22(29)14-18/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35,37)/b21-12+.

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

2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 568.41 g/mol, XLogP of 5.38, 8 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-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126266949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).