5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

C25H18N2O10 — CID 126389027

About 5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 126389027) has the molecular formula C25H18N2O10 and a molecular weight of 506.42 g/mol. Its IUPAC name is 5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
• PubChem CID: 126389027
• Molecular Formula: C25H18N2O10
• Molecular Weight: 506.42 g/mol
• Exact Mass: 506.10
• IUPAC Name: 5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(C(=O)O)o1
• InChI: InChI=1S/C25H18N2O10/c1-33-20-9-13(2-5-17(20)34-11-15-4-7-19(37-15)24(30)31)8-16-22(28)26-25(32)27(23(16)29)14-3-6-18-21(10-14)36-12-35-18/h2-10H,11-12H2,1H3,(H,30,31)(H,26,28,32)/b16-8+
• InChIKey: CIKQLKIAYISHOD-LZYBPNLTSA-N
• XLogP: 2.96
• TPSA: 153.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (CID 126389027) is 5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

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

The canonical SMILES for 5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(C(=O)O)o1.

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

The InChIKey is CIKQLKIAYISHOD-LZYBPNLTSA-N. The full InChI is InChI=1S/C25H18N2O10/c1-33-20-9-13(2-5-17(20)34-11-15-4-7-19(37-15)24(30)31)8-16-22(28)26-25(32)27(23(16)29)14-3-6-18-21(10-14)36-12-35-18/h2-10H,11-12H2,1H3,(H,30,31)(H,26,28,32)/b16-8+.

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

5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 506.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 126389027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).