4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid

C24H26N2O4S — CID 14952960

IUPAC4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\CCc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26N2O4S/c1-2-3-6-22-25-15-20(14-19(24(29)30)11-12-21-5-4-13-31-21)26(22)16-17-7-9-18(10-8-17)23(27)28/h4-5,7-10,13-15H,2-3,6,11-12,16H2,1H3,(H,27,28)(H,29,30)/b19-14+
InChIKeyCGVPQBDPUHZLIT-XMHGGMMESA-N
MW438.55 g/mol
LogP5.13
Rot. Bonds11

About 4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 14952960) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID14952960
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\CCc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26N2O4S/c1-2-3-6-22-25-15-20(14-19(24(29)30)11-12-21-5-4-13-31-21)26(22)16-17-7-9-18(10-8-17)23(27)28/h4-5,7-10,13-15H,2-3,6,11-12,16H2,1H3,(H,27,28)(H,29,30)/b19-14+
InChIKeyCGVPQBDPUHZLIT-XMHGGMMESA-N
XLogP5.13
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid (CID 14952960) is 4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C(\CCc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is CGVPQBDPUHZLIT-XMHGGMMESA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-2-3-6-22-25-15-20(14-19(24(29)30)11-12-21-5-4-13-31-21)26(22)16-17-7-9-18(10-8-17)23(27)28/h4-5,7-10,13-15H,2-3,6,11-12,16H2,1H3,(H,27,28)(H,29,30)/b19-14+.
What are the key properties of 4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 438.55 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14952960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).