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

C29H26BrN3O8 — CID 126385980

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

2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 126385980) has the molecular formula C29H26BrN3O8 and a molecular weight of 624.44 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126385980
• Molecular Formula: C29H26BrN3O8
• Molecular Weight: 624.44 g/mol
• Exact Mass: 623.09
• IUPAC Name: 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)Nc4ccc(OC)cc4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C29H26BrN3O8/c1-4-40-21-11-7-19(8-12-21)33-28(36)22(27(35)32-29(33)37)13-17-14-23(30)26(24(15-17)39-3)41-16-25(34)31-18-5-9-20(38-2)10-6-18/h5-15H,4,16H2,1-3H3,(H,31,34)(H,32,35,37)/b22-13+
• InChIKey: FWNYYFIEVWGZKY-LPYMAVHISA-N
• XLogP: 4.55
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.44
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide (CID 126385980) is 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)Nc4ccc(OC)cc4)c(OC)c3)C2=O)cc1.

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

The InChIKey is FWNYYFIEVWGZKY-LPYMAVHISA-N. The full InChI is InChI=1S/C29H26BrN3O8/c1-4-40-21-11-7-19(8-12-21)33-28(36)22(27(35)32-29(33)37)13-17-14-23(30)26(24(15-17)39-3)41-16-25(34)31-18-5-9-20(38-2)10-6-18/h5-15H,4,16H2,1-3H3,(H,31,34)(H,32,35,37)/b22-13+.

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

2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 624.44 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126385980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).