4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid

C23H26N2O4S — CID 14952896

IUPAC4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(CC(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-11,14,18H,2-3,6,12-13,15H2,1H3,(H,26,27)(H,28,29)
InChIKeyDQUXNRZEHSHRHI-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.52
Rot. Bonds11

About 4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 14952896) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID14952896
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(CC(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-11,14,18H,2-3,6,12-13,15H2,1H3,(H,26,27)(H,28,29)
InChIKeyDQUXNRZEHSHRHI-UHFFFAOYSA-N
XLogP4.52
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid (CID 14952896) is 4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(CC(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is DQUXNRZEHSHRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-11,14,18H,2-3,6,12-13,15H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 426.54 g/mol, XLogP of 4.52, 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-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14952896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).