3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid

C21H22ClN3O3 — CID 10453569

IUPAC3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cccnc2C(=O)O)cc1
InChIInChI=1S/C21H22ClN3O3/c1-2-3-6-18-24-20(22)17(13-26)25(18)12-14-7-9-15(10-8-14)16-5-4-11-23-19(16)21(27)28/h4-5,7-11,26H,2-3,6,12-13H2,1H3,(H,27,28)
InChIKeyXEXBAXHFOYXHQY-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.18
Rot. Bonds8

About 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid

3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 10453569) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
PubChem CID10453569
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cccnc2C(=O)O)cc1
InChIInChI=1S/C21H22ClN3O3/c1-2-3-6-18-24-20(22)17(13-26)25(18)12-14-7-9-15(10-8-14)16-5-4-11-23-19(16)21(27)28/h4-5,7-11,26H,2-3,6,12-13H2,1H3,(H,27,28)
InChIKeyXEXBAXHFOYXHQY-UHFFFAOYSA-N
XLogP4.18
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4'-((2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl)methyl)(1,1'-biphenyl)-2-carboxylic acid
CID 130762
1-[4-[[2-Butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
CID 9886554
2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic Acid
CID 10046327
1-[(2'-Carboxybiphenyl-4-yl)methyl]-2-butyl-4-chloroimidazole-5-carboxylic acid
CID 15698058
2-n-Butyl-1-[(2'-carboxybiphenyl-4-yl)methyl]-4-chloro-5-(methoxymethyl)imidazole
CID 15698061
2-[4-[[2-Butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid
CID 19815321
2-[4-[[2-Butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid
CID 19815425
1-[(3'-Carboxybiphenyl-4-yl)methyl]-2-butyl-4-chloro-5-hydroxymethylimidazole
CID 19815439
1-{1-[4-(2-Butyl-4-chloro-5-hydroxymethyl-imidazol-1-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid
CID 44293657
4-[4-[[(7-Chloro-2-ethylimidazo[1,2-a]pyridine-3-carbonyl)amino]methyl]phenyl]benzoic acid
CID 90683059
3-Fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978640
4-(3-Chloro-5-imidazol-1-yl-2-pyridinyl)benzoic acid
CID 118978687

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid (CID 10453569) is 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cccnc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is XEXBAXHFOYXHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-2-3-6-18-24-20(22)17(13-26)25(18)12-14-7-9-15(10-8-14)16-5-4-11-23-19(16)21(27)28/h4-5,7-11,26H,2-3,6,12-13H2,1H3,(H,27,28).
What are the key properties of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 399.88 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 10453569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).