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

C29H26ClN3O6 — CID 126274487

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

2-[2-chloro-6-ethoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126274487) has the molecular formula C29H26ClN3O6 and a molecular weight of 548.00 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-ethoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126274487
• Molecular Formula: C29H26ClN3O6
• Molecular Weight: 548.00 g/mol
• Exact Mass: 547.15
• IUPAC Name: 2-[2-chloro-6-ethoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C29H26ClN3O6/c1-4-38-24-15-19(13-21-27(35)32-29(37)33(28(21)36)20-10-6-5-7-11-20)14-22(30)26(24)39-16-25(34)31-23-12-8-9-17(2)18(23)3/h5-15H,4,16H2,1-3H3,(H,31,34)(H,32,35,37)/b21-13-
• InChIKey: SECMWZUARFVVMA-BKUYFWCQSA-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-[2-chloro-6-ethoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide (CID 126274487) is 2-[2-chloro-6-ethoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1C.

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

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

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

2-[2-chloro-6-ethoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)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-[2-chloro-6-ethoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126274487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).