2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid

C22H27ClN2O4 — CID 67646339

IUPAC2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(OC(=O)CC2CCCC2)cc1
InChIInChI=1S/C22H27ClN2O4/c1-2-3-8-18-24-21(23)20(22(27)28)25(18)14-16-9-11-17(12-10-16)29-19(26)13-15-6-4-5-7-15/h9-12,15H,2-8,13-14H2,1H3,(H,27,28)
InChIKeyLZYXJQMIVTVZOU-UHFFFAOYSA-N
MW418.92 g/mol
LogP5.11
Rot. Bonds9

About 2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 67646339) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid
PubChem CID67646339
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(OC(=O)CC2CCCC2)cc1
InChIInChI=1S/C22H27ClN2O4/c1-2-3-8-18-24-21(23)20(22(27)28)25(18)14-16-9-11-17(12-10-16)29-19(26)13-15-6-4-5-7-15/h9-12,15H,2-8,13-14H2,1H3,(H,27,28)
InChIKeyLZYXJQMIVTVZOU-UHFFFAOYSA-N
XLogP5.11
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate
CID 67647336
2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
CID 19072532
2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
CID 67741948
2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19955588
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 95162353
2-butyl-5-chloro-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 135723840
2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 59778746
CID 59017556
CID 59017556
2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 167709539

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid (CID 67646339) is 2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(OC(=O)CC2CCCC2)cc1.
What is the InChIKey of 2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is LZYXJQMIVTVZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-2-3-8-18-24-21(23)20(22(27)28)25(18)14-16-9-11-17(12-10-16)29-19(26)13-15-6-4-5-7-15/h9-12,15H,2-8,13-14H2,1H3,(H,27,28).
What are the key properties of 2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid?
2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 418.92 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 67646339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).