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

C31H29BrFN3O8 — CID 126387537

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

2-[2-bromo-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126387537) has the molecular formula C31H29BrFN3O8 and a molecular weight of 670.49 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126387537
• Molecular Formula: C31H29BrFN3O8
• Molecular Weight: 670.49 g/mol
• Exact Mass: 669.11
• IUPAC Name: 2-[2-bromo-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)Nc4ccccc4F)c(OC)c3)C2=O)cc1OCC
• InChI: InChI=1S/C31H29BrFN3O8/c1-4-12-43-24-11-10-19(16-25(24)42-5-2)36-30(39)20(29(38)35-31(36)40)13-18-14-21(32)28(26(15-18)41-3)44-17-27(37)34-23-9-7-6-8-22(23)33/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,34,37)(H,35,38,40)/b20-13+
• InChIKey: SHKPVLKZAKNENP-DEDYPNTBSA-N
• XLogP: 5.47
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.49
LogP ≤ 5	5.47
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-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126387537) is 2-[2-bromo-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)Nc4ccccc4F)c(OC)c3)C2=O)cc1OCC.

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

The InChIKey is SHKPVLKZAKNENP-DEDYPNTBSA-N. The full InChI is InChI=1S/C31H29BrFN3O8/c1-4-12-43-24-11-10-19(16-25(24)42-5-2)36-30(39)20(29(38)35-31(36)40)13-18-14-21(32)28(26(15-18)41-3)44-17-27(37)34-23-9-7-6-8-22(23)33/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,34,37)(H,35,38,40)/b20-13+.

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

2-[2-bromo-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 670.49 g/mol, XLogP of 5.47, 12 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-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126387537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).