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

C23H23ClN2O4S — CID 19780298

IUPAC3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C23H23ClN2O4S/c1-2-3-9-20-25-13-17(11-16(22(27)28)12-18-7-5-10-31-18)26(20)14-15-6-4-8-19(21(15)24)23(29)30/h4-8,10-11,13H,2-3,9,12,14H2,1H3,(H,27,28)(H,29,30)/b16-11+
InChIKeyIPDQFBSFCGQVPZ-LFIBNONCSA-N
MW458.97 g/mol
LogP5.40
Rot. Bonds10

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

3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid (PubChem CID 19780298) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid
PubChem CID19780298
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C23H23ClN2O4S/c1-2-3-9-20-25-13-17(11-16(22(27)28)12-18-7-5-10-31-18)26(20)14-15-6-4-8-19(21(15)24)23(29)30/h4-8,10-11,13H,2-3,9,12,14H2,1H3,(H,27,28)(H,29,30)/b16-11+
InChIKeyIPDQFBSFCGQVPZ-LFIBNONCSA-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

2-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-6-hydroxybenzoic acid
CID 67887555
3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54150493
(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780339
(E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780324
4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid
CID 10368774
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]-dideuteriomethyl]-2,3,5,6-tetradeuteriobenzoic acid;hydrochloride
CID 119090982
methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 54360833
(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
CID 67780821
1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole
CID 177484098
2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54313391
(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
CID 11741610
4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane
CID 143021647

Frequently Asked Questions

What is the IUPAC name of 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid?
The IUPAC name of 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid (CID 19780298) is 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid.
What is the SMILES notation for 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid?
The canonical SMILES for 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1cccc(C(=O)O)c1Cl.
What is the InChIKey of 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid?
The InChIKey is IPDQFBSFCGQVPZ-LFIBNONCSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-2-3-9-20-25-13-17(11-16(22(27)28)12-18-7-5-10-31-18)26(20)14-15-6-4-8-19(21(15)24)23(29)30/h4-8,10-11,13H,2-3,9,12,14H2,1H3,(H,27,28)(H,29,30)/b16-11+.
What are the key properties of 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid?
3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-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 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid is sourced from PubChem (CID 19780298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).