4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid

C25H28N2O4S — CID 14952951

IUPAC4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid
SMILESCCCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28N2O4S/c1-2-3-4-5-8-23-26-16-21(14-20(25(30)31)15-22-7-6-13-32-22)27(23)17-18-9-11-19(12-10-18)24(28)29/h6-7,9-14,16H,2-5,8,15,17H2,1H3,(H,28,29)(H,30,31)/b20-14+
InChIKeyFBGGSRIQWAGOFJ-XSFVSMFZSA-N
MW452.58 g/mol
LogP5.52
Rot. Bonds12

About 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid

4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid (PubChem CID 14952951) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid
PubChem CID14952951
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid
SMILESCCCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28N2O4S/c1-2-3-4-5-8-23-26-16-21(14-20(25(30)31)15-22-7-6-13-32-22)27(23)17-18-9-11-19(12-10-18)24(28)29/h6-7,9-14,16H,2-5,8,15,17H2,1H3,(H,28,29)(H,30,31)/b20-14+
InChIKeyFBGGSRIQWAGOFJ-XSFVSMFZSA-N
XLogP5.52
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid (CID 14952951) is 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid is CCCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid?
The InChIKey is FBGGSRIQWAGOFJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-2-3-4-5-8-23-26-16-21(14-20(25(30)31)15-22-7-6-13-32-22)27(23)17-18-9-11-19(12-10-18)24(28)29/h6-7,9-14,16H,2-5,8,15,17H2,1H3,(H,28,29)(H,30,31)/b20-14+.
What are the key properties of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid?
4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid has a molecular weight of 452.58 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14952951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).