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

C32H24BrN3O5 — CID 126270238

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

2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126270238) has the molecular formula C32H24BrN3O5 and a molecular weight of 610.46 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126270238
• Molecular Formula: C32H24BrN3O5
• Molecular Weight: 610.46 g/mol
• Exact Mass: 609.09
• IUPAC Name: 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1ccc(Br)cc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O
• InChI: InChI=1S/C32H24BrN3O5/c1-21-10-8-9-15-27(21)34-29(37)20-41-28-17-16-23(33)18-22(28)19-26-30(38)35(24-11-4-2-5-12-24)32(40)36(31(26)39)25-13-6-3-7-14-25/h2-19H,20H2,1H3,(H,34,37)
• InChIKey: KMYZDELHWQPDCT-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.46
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
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-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126270238) is 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1ccc(Br)cc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O.

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

The InChIKey is KMYZDELHWQPDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrN3O5/c1-21-10-8-9-15-27(21)34-29(37)20-41-28-17-16-23(33)18-22(28)19-26-30(38)35(24-11-4-2-5-12-24)32(40)36(31(26)39)25-13-6-3-7-14-25/h2-19H,20H2,1H3,(H,34,37).

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

2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 610.46 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126270238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).