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

C28H24BrN3O7 — CID 126260966

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

2-[2-bromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 126260966) has the molecular formula C28H24BrN3O7 and a molecular weight of 594.42 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 126260966
• Molecular Formula: C28H24BrN3O7
• Molecular Weight: 594.42 g/mol
• Exact Mass: 593.08
• IUPAC Name: 2-[2-bromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
• SMILES: COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C28H24BrN3O7/c1-15-4-5-16(2)22(10-15)30-24(34)14-39-25-21(29)12-17(13-23(25)38-3)11-20-26(35)31-28(37)32(27(20)36)18-6-8-19(33)9-7-18/h4-13,33H,14H2,1-3H3,(H,30,34)(H,31,35,37)/b20-11-
• InChIKey: FZBQZNTVEJCJEP-JAIQZWGSSA-N
• XLogP: 4.46
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.42
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide (CID 126260966) is 2-[2-bromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide is COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C.

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

The InChIKey is FZBQZNTVEJCJEP-JAIQZWGSSA-N. The full InChI is InChI=1S/C28H24BrN3O7/c1-15-4-5-16(2)22(10-15)30-24(34)14-39-25-21(29)12-17(13-23(25)38-3)11-20-26(35)31-28(37)32(27(20)36)18-6-8-19(33)9-7-18/h4-13,33H,14H2,1-3H3,(H,30,34)(H,31,35,37)/b20-11-.

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

2-[2-bromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 594.42 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126260966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).