3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid

C32H31N3O8 — CID 10167249

About 3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid

3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid (PubChem CID 10167249) has the molecular formula C32H31N3O8 and a molecular weight of 585.61 g/mol. Its IUPAC name is 3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid
• PubChem CID: 10167249
• Molecular Formula: C32H31N3O8
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.21
• IUPAC Name: 3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid
• SMILES: CCCCc1ncc(/C=C(\Cc2ccc3c(c2)OCO3)C(=O)O)n1-c1ccc(OC)cc1OCc1cnccc1C(=O)O
• InChI: InChI=1S/C32H31N3O8/c1-3-4-5-30-34-17-23(14-21(31(36)37)12-20-6-9-27-29(13-20)43-19-42-27)35(30)26-8-7-24(40-2)15-28(26)41-18-22-16-33-11-10-25(22)32(38)39/h6-11,13-17H,3-5,12,18-19H2,1-2H3,(H,36,37)(H,38,39)/b21-14+
• InChIKey: RCKQMHQAYQDTTQ-KGENOOAVSA-N
• XLogP: 5.34
• TPSA: 142.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid (CID 10167249) is 3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid is CCCCc1ncc(/C=C(\Cc2ccc3c(c2)OCO3)C(=O)O)n1-c1ccc(OC)cc1OCc1cnccc1C(=O)O.

What is the InChIKey of 3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid?

The InChIKey is RCKQMHQAYQDTTQ-KGENOOAVSA-N. The full InChI is InChI=1S/C32H31N3O8/c1-3-4-5-30-34-17-23(14-21(31(36)37)12-20-6-9-27-29(13-20)43-19-42-27)35(30)26-8-7-24(40-2)15-28(26)41-18-22-16-33-11-10-25(22)32(38)39/h6-11,13-17H,3-5,12,18-19H2,1-2H3,(H,36,37)(H,38,39)/b21-14+.

What are the key properties of 3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid?

3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid has a molecular weight of 585.61 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[(E)-3-(1,3-benzodioxol-5-yl)-2-carboxyprop-1-enyl]-2-butylimidazol-1-yl]-5-methoxyphenoxy]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 10167249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).