4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid

C24H26N2O4S — CID 14952942

IUPAC4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26N2O4S/c1-2-3-6-22-25-16-20(14-19(24(29)30)15-21-5-4-13-31-21)26(22)12-11-17-7-9-18(10-8-17)23(27)28/h4-5,7-10,13-14,16H,2-3,6,11-12,15H2,1H3,(H,27,28)(H,29,30)/b19-14+
InChIKeyZRWZMOOGHMGYTA-XMHGGMMESA-N
MW438.55 g/mol
LogP4.94
Rot. Bonds11

About 4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid

4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid (PubChem CID 14952942) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid
PubChem CID14952942
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26N2O4S/c1-2-3-6-22-25-16-20(14-19(24(29)30)15-21-5-4-13-31-21)26(22)12-11-17-7-9-18(10-8-17)23(27)28/h4-5,7-10,13-14,16H,2-3,6,11-12,15H2,1H3,(H,27,28)(H,29,30)/b19-14+
InChIKeyZRWZMOOGHMGYTA-XMHGGMMESA-N
XLogP4.94
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.94
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-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid (CID 14952942) is 4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid?
The InChIKey is ZRWZMOOGHMGYTA-XMHGGMMESA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-2-3-6-22-25-16-20(14-19(24(29)30)15-21-5-4-13-31-21)26(22)12-11-17-7-9-18(10-8-17)23(27)28/h4-5,7-10,13-14,16H,2-3,6,11-12,15H2,1H3,(H,27,28)(H,29,30)/b19-14+.
What are the key properties of 4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid?
4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid has a molecular weight of 438.55 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 14952942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).