2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide

C27H20BrCl2N3O6 — CID 126263802

About 2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126263802) has the molecular formula C27H20BrCl2N3O6 and a molecular weight of 633.28 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126263802
• Molecular Formula: C27H20BrCl2N3O6
• Molecular Weight: 633.28 g/mol
• Exact Mass: 630.99
• IUPAC Name: 2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H20BrCl2N3O6/c1-14-5-3-4-6-21(14)31-23(34)13-39-24-18(28)10-15(11-22(24)38-2)9-17-25(35)32-27(37)33(26(17)36)16-7-8-19(29)20(30)12-16/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35,37)/b17-9-
• InChIKey: SXWGFOHYUIEUDL-MFOYZWKCSA-N
• XLogP: 5.76
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.28
LogP ≤ 5	5.76
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-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126263802) is 2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is SXWGFOHYUIEUDL-MFOYZWKCSA-N. The full InChI is InChI=1S/C27H20BrCl2N3O6/c1-14-5-3-4-6-21(14)31-23(34)13-39-24-18(28)10-15(11-22(24)38-2)9-17-25(35)32-27(37)33(26(17)36)16-7-8-19(29)20(30)12-16/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35,37)/b17-9-.

What are the key properties of 2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 633.28 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126263802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).