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

C32H24BrN3O6 — CID 126381106

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

2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 126381106) has the molecular formula C32H24BrN3O6 and a molecular weight of 626.46 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-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126381106
• Molecular Formula: C32H24BrN3O6
• Molecular Weight: 626.46 g/mol
• Exact Mass: 625.08
• IUPAC Name: 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C32H24BrN3O6/c1-41-26-15-13-23(14-16-26)34-29(37)20-42-28-17-12-22(33)18-21(28)19-27-30(38)35(24-8-4-2-5-9-24)32(40)36(31(27)39)25-10-6-3-7-11-25/h2-19H,20H2,1H3,(H,34,37)
• InChIKey: YQYRGLIOASFFSI-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.46
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
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-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (CID 126381106) is 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1.

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

The InChIKey is YQYRGLIOASFFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrN3O6/c1-41-26-15-13-23(14-16-26)34-29(37)20-42-28-17-12-22(33)18-21(28)19-27-30(38)35(24-8-4-2-5-9-24)32(40)36(31(27)39)25-10-6-3-7-11-25/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-(4-methoxyphenyl)acetamide?

2-[4-bromo-2-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 626.46 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126381106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).