2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid

C22H27ClN2O4 — CID 19072532

IUPAC2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(C(C(=O)O)C2CCCC2)cc1
InChIInChI=1S/C22H27ClN2O4/c1-2-3-8-17-24-20(23)19(22(28)29)25(17)13-14-9-11-16(12-10-14)18(21(26)27)15-6-4-5-7-15/h9-12,15,18H,2-8,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyGFRXZRIGOZBZHN-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.98
Rot. Bonds9

About 2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid

2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid (PubChem CID 19072532) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
PubChem CID19072532
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(C(C(=O)O)C2CCCC2)cc1
InChIInChI=1S/C22H27ClN2O4/c1-2-3-8-17-24-20(23)19(22(28)29)25(17)13-14-9-11-16(12-10-14)18(21(26)27)15-6-4-5-7-15/h9-12,15,18H,2-8,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyGFRXZRIGOZBZHN-UHFFFAOYSA-N
XLogP4.98
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
CID 67741948
2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid
CID 67646339
2-(4-butylphenyl)-2-cyclopropylacetic acid
CID 112508140
tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate
CID 19072530
3-[[4-(2-amino-1-cyclopentylethyl)phenyl]methyl]-2-butyl-5-methylimidazol-4-ol
CID 67785073
[2-butyl-5-chloro-3-[[4-[cyclopentyl(2H-tetrazol-5-yl)methyl]phenyl]methyl]imidazol-4-yl]methanol
CID 19072545
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
methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate
CID 67849694

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid (CID 19072532) is 2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(C(C(=O)O)C2CCCC2)cc1.
What is the InChIKey of 2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
The InChIKey is GFRXZRIGOZBZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-2-3-8-17-24-20(23)19(22(28)29)25(17)13-14-9-11-16(12-10-14)18(21(26)27)15-6-4-5-7-15/h9-12,15,18H,2-8,13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid has a molecular weight of 418.92 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid is sourced from PubChem (CID 19072532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).