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

C27H20N2O9 — CID 126192878

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

4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126192878) has the molecular formula C27H20N2O9 and a molecular weight of 516.46 g/mol. Its IUPAC name is 4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126192878
• Molecular Formula: C27H20N2O9
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.12
• IUPAC Name: 4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H20N2O9/c1-35-21-4-2-3-17(23(21)36-13-15-5-7-16(8-6-15)26(32)33)11-19-24(30)28-27(34)29(25(19)31)18-9-10-20-22(12-18)38-14-37-20/h2-12H,13-14H2,1H3,(H,32,33)(H,28,30,34)/b19-11+
• InChIKey: FSKBATQCFGRXOV-YBFXNURJSA-N
• XLogP: 3.37
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.46
LogP ≤ 5	3.37
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 4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126192878) is 4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is FSKBATQCFGRXOV-YBFXNURJSA-N. The full InChI is InChI=1S/C27H20N2O9/c1-35-21-4-2-3-17(23(21)36-13-15-5-7-16(8-6-15)26(32)33)11-19-24(30)28-27(34)29(25(19)31)18-9-10-20-22(12-18)38-14-37-20/h2-12H,13-14H2,1H3,(H,32,33)(H,28,30,34)/b19-11+.

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

4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 516.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126192878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).