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

C31H30BrN3O8 — CID 126374307

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

2-[4-bromo-2-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 126374307) has the molecular formula C31H30BrN3O8 and a molecular weight of 652.50 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126374307
• Molecular Formula: C31H30BrN3O8
• Molecular Weight: 652.50 g/mol
• Exact Mass: 651.12
• IUPAC Name: 2-[4-bromo-2-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC
• InChI: InChI=1S/C31H30BrN3O8/c1-4-14-42-26-13-9-22(17-27(26)41-5-2)35-30(38)24(29(37)34-31(35)39)16-19-15-20(32)6-12-25(19)43-18-28(36)33-21-7-10-23(40-3)11-8-21/h6-13,15-17H,4-5,14,18H2,1-3H3,(H,33,36)(H,34,37,39)/b24-16+
• InChIKey: DRAVRHKCKFZSGH-LFVJCYFKSA-N
• XLogP: 5.33
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.50
LogP ≤ 5	5.33
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-[4-bromo-2-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (CID 126374307) is 2-[4-bromo-2-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC.

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

The InChIKey is DRAVRHKCKFZSGH-LFVJCYFKSA-N. The full InChI is InChI=1S/C31H30BrN3O8/c1-4-14-42-26-13-9-22(17-27(26)41-5-2)35-30(38)24(29(37)34-31(35)39)16-19-15-20(32)6-12-25(19)43-18-28(36)33-21-7-10-23(40-3)11-8-21/h6-13,15-17H,4-5,14,18H2,1-3H3,(H,33,36)(H,34,37,39)/b24-16+.

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

2-[4-bromo-2-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 652.50 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126374307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).