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

C28H21BrN2O9 — CID 124531999

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

3-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 124531999) has the molecular formula C28H21BrN2O9 and a molecular weight of 609.39 g/mol. Its IUPAC name is 3-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid
• PubChem CID: 124531999
• Molecular Formula: C28H21BrN2O9
• Molecular Weight: 609.39 g/mol
• Exact Mass: 608.04
• IUPAC Name: 3-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C28H21BrN2O9/c1-2-37-23-11-16(10-20(29)24(23)38-13-15-4-3-5-17(8-15)27(34)35)9-19-25(32)30-28(36)31(26(19)33)18-6-7-21-22(12-18)40-14-39-21/h3-12H,2,13-14H2,1H3,(H,34,35)(H,30,32,36)/b19-9+
• InChIKey: AIBBNVRHVISJEO-DJKKODMXSA-N
• XLogP: 4.52
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.39
LogP ≤ 5	4.52
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 3-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid (CID 124531999) is 3-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1.

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

The InChIKey is AIBBNVRHVISJEO-DJKKODMXSA-N. The full InChI is InChI=1S/C28H21BrN2O9/c1-2-37-23-11-16(10-20(29)24(23)38-13-15-4-3-5-17(8-15)27(34)35)9-19-25(32)30-28(36)31(26(19)33)18-6-7-21-22(12-18)40-14-39-21/h3-12H,2,13-14H2,1H3,(H,34,35)(H,30,32,36)/b19-9+.

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

3-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 609.39 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 124531999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).