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

C26H19BrClN3O5 — CID 126262253

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

2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126262253) has the molecular formula C26H19BrClN3O5 and a molecular weight of 568.81 g/mol. Its IUPAC name is 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 126262253
• Molecular Formula: C26H19BrClN3O5
• Molecular Weight: 568.81 g/mol
• Exact Mass: 567.02
• IUPAC Name: 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccccc2/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl
• InChI: InChI=1S/C26H19BrClN3O5/c1-15-6-9-18(13-21(15)28)29-23(32)14-36-22-5-3-2-4-16(22)12-20-24(33)30-26(35)31(25(20)34)19-10-7-17(27)8-11-19/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b20-12+
• InChIKey: JOLRRTKJIYRMIT-UDWIEESQSA-N
• XLogP: 5.09
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.81
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126262253) is 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccccc2/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl.

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

The InChIKey is JOLRRTKJIYRMIT-UDWIEESQSA-N. The full InChI is InChI=1S/C26H19BrClN3O5/c1-15-6-9-18(13-21(15)28)29-23(32)14-36-22-5-3-2-4-16(22)12-20-24(33)30-26(35)31(25(20)34)19-10-7-17(27)8-11-19/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b20-12+.

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

2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 568.81 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126262253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).