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

C26H18BrCl2N3O6 — CID 126229320

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

2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126229320) has the molecular formula C26H18BrCl2N3O6 and a molecular weight of 619.26 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126229320
• Molecular Formula: C26H18BrCl2N3O6
• Molecular Weight: 619.26 g/mol
• Exact Mass: 616.98
• IUPAC Name: 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C26H18BrCl2N3O6/c1-37-21-12-14(11-20(29)23(21)38-13-22(33)30-17-6-4-16(28)5-7-17)10-19-24(34)31-26(36)32(25(19)35)18-8-2-15(27)3-9-18/h2-12H,13H2,1H3,(H,30,33)(H,31,34,36)/b19-10+
• InChIKey: GNTVVWZSWJRPAX-VXLYETTFSA-N
• XLogP: 5.45
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.26
LogP ≤ 5	5.45
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-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 126229320) is 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is GNTVVWZSWJRPAX-VXLYETTFSA-N. The full InChI is InChI=1S/C26H18BrCl2N3O6/c1-37-21-12-14(11-20(29)23(21)38-13-22(33)30-17-6-4-16(28)5-7-17)10-19-24(34)31-26(36)32(25(19)35)18-8-2-15(27)3-9-18/h2-12H,13H2,1H3,(H,30,33)(H,31,34,36)/b19-10+.

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

2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 619.26 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126229320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).