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

C28H23BrN2O8 — CID 126078715

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

4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126078715) has the molecular formula C28H23BrN2O8 and a molecular weight of 595.40 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126078715
• Molecular Formula: C28H23BrN2O8
• Molecular Weight: 595.40 g/mol
• Exact Mass: 594.06
• IUPAC Name: 4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCc4ccc(C(=O)O)cc4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C28H23BrN2O8/c1-3-38-20-10-8-19(9-11-20)31-26(33)21(25(32)30-28(31)36)12-17-13-22(29)24(23(14-17)37-2)39-15-16-4-6-18(7-5-16)27(34)35/h4-14H,3,15H2,1-2H3,(H,34,35)(H,30,32,36)/b21-12+
• InChIKey: NBIJXWRTCMOXKL-CIAFOILYSA-N
• XLogP: 4.80
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.40
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
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 4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126078715) is 4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCc4ccc(C(=O)O)cc4)c(OC)c3)C2=O)cc1.

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

The InChIKey is NBIJXWRTCMOXKL-CIAFOILYSA-N. The full InChI is InChI=1S/C28H23BrN2O8/c1-3-38-20-10-8-19(9-11-20)31-26(33)21(25(32)30-28(31)36)12-17-13-22(29)24(23(14-17)37-2)39-15-16-4-6-18(7-5-16)27(34)35/h4-14H,3,15H2,1-2H3,(H,34,35)(H,30,32,36)/b21-12+.

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

4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 595.40 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126078715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).