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

C28H24ClN3O6 — CID 126260834

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

2-[2-chloro-6-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126260834) has the molecular formula C28H24ClN3O6 and a molecular weight of 533.97 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126260834
• Molecular Formula: C28H24ClN3O6
• Molecular Weight: 533.97 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2-[2-chloro-6-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C28H24ClN3O6/c1-16-9-10-19(11-17(16)2)30-24(33)15-38-25-22(29)13-18(14-23(25)37-3)12-21-26(34)31-28(36)32(27(21)35)20-7-5-4-6-8-20/h4-14H,15H2,1-3H3,(H,30,33)(H,31,34,36)/b21-12-
• InChIKey: FGRVVYPEQSRNAE-MTJSOVHGSA-N
• XLogP: 4.65
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.97
LogP ≤ 5	4.65
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-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-6-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126260834) is 2-[2-chloro-6-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-6-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(C)c1.

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

The InChIKey is FGRVVYPEQSRNAE-MTJSOVHGSA-N. The full InChI is InChI=1S/C28H24ClN3O6/c1-16-9-10-19(11-17(16)2)30-24(33)15-38-25-22(29)13-18(14-23(25)37-3)12-21-26(34)31-28(36)32(27(21)35)20-7-5-4-6-8-20/h4-14H,15H2,1-3H3,(H,30,33)(H,31,34,36)/b21-12-.

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

2-[2-chloro-6-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 533.97 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126260834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).