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

C23H23ClN2O4S — CID 10321941

IUPAC4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C23H23ClN2O4S/c1-2-3-6-21-25-13-18(10-17(23(29)30)11-19-5-4-9-31-19)26(21)14-16-8-7-15(22(27)28)12-20(16)24/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,27,28)(H,29,30)/b17-10+
InChIKeyCJLUYTOIWIIXFZ-LICLKQGHSA-N
MW458.97 g/mol
LogP5.40
Rot. Bonds10

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

4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid (PubChem CID 10321941) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid
PubChem CID10321941
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C23H23ClN2O4S/c1-2-3-6-21-25-13-18(10-17(23(29)30)11-19-5-4-9-31-19)26(21)14-16-8-7-15(22(27)28)12-20(16)24/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,27,28)(H,29,30)/b17-10+
InChIKeyCJLUYTOIWIIXFZ-LICLKQGHSA-N
XLogP5.40
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.40
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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Related Compounds

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Eprosartan Mesylate
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SB-203220
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4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(thiophen-3-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 9984181
4-[[2-butyl-5-[(E)-[1-butyl-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 10052399
Z-4-[[2-butyl-5-[[1-butyl-3-[(5-methyl-2-thienyl)methyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
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Z-4-[[2-butyl-5-[[1-butyl-2,5-dioxo-3-(2-thienylmethyl)-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
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(E)-4-[[2-Butyl-5-[2-(1H-tetrazol-5-yl)-3-(2-thienyl)-1-propenyl]-1H-imidazol-1-yl]methyl]-Benzoic Acid
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4-[2-Butyl-5-(2-carboxy-3-thiophen-2-yl-propenyl)-imidazol-1-ylmethyl]-2-chloro-benzoic acid
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4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid
CID 14952928
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid
CID 14952929
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Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid (CID 10321941) is 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid?
The InChIKey is CJLUYTOIWIIXFZ-LICLKQGHSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-2-3-6-21-25-13-18(10-17(23(29)30)11-19-5-4-9-31-19)26(21)14-16-8-7-15(22(27)28)12-20(16)24/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,27,28)(H,29,30)/b17-10+.
What are the key properties of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid?
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid has a molecular weight of 458.97 g/mol, XLogP of 5.40, 10 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-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid is sourced from PubChem (CID 10321941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).