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

C27H20BrCl2N3O6 — CID 126271938

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

2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126271938) has the molecular formula C27H20BrCl2N3O6 and a molecular weight of 633.28 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-(3-chloro-4-methylphenyl)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-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 126271938
• Molecular Formula: C27H20BrCl2N3O6
• Molecular Weight: 633.28 g/mol
• Exact Mass: 630.99
• IUPAC Name: 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C27H20BrCl2N3O6/c1-14-3-6-17(12-20(14)29)31-23(34)13-39-24-21(30)10-15(11-22(24)38-2)9-19-25(35)32-27(37)33(26(19)36)18-7-4-16(28)5-8-18/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35,37)/b19-9+
• InChIKey: OVWXITPMBSHCCH-DJKKODMXSA-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-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)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-(3-chloro-4-methylphenyl)acetamide (CID 126271938) is 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)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-(3-chloro-4-methylphenyl)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-(3-chloro-4-methylphenyl)acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1.

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-(3-chloro-4-methylphenyl)acetamide?

The InChIKey is OVWXITPMBSHCCH-DJKKODMXSA-N. The full InChI is InChI=1S/C27H20BrCl2N3O6/c1-14-3-6-17(12-20(14)29)31-23(34)13-39-24-21(30)10-15(11-22(24)38-2)9-19-25(35)32-27(37)33(26(19)36)18-7-4-16(28)5-8-18/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35,37)/b19-9+.

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-(3-chloro-4-methylphenyl)acetamide?

2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-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-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126271938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).