4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid

C13H13ClN2O2 — CID 82514343

IUPAC4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid
SMILESCC(C)c1cncn1-c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-8(2)12-6-15-7-16(12)11-5-9(13(17)18)3-4-10(11)14/h3-8H,1-2H3,(H,17,18)
InChIKeyUXLNRAHNPWFRJE-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.35
Rot. Bonds3

About 4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid

4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid (PubChem CID 82514343) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid
PubChem CID82514343
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid
SMILESCC(C)c1cncn1-c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-8(2)12-6-15-7-16(12)11-5-9(13(17)18)3-4-10(11)14/h3-8H,1-2H3,(H,17,18)
InChIKeyUXLNRAHNPWFRJE-UHFFFAOYSA-N
XLogP3.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-propan-2-ylimidazol-1-yl)benzoic acid
CID 82512978
(1R)-1-[3-(2,5-dichlorophenyl)imidazol-4-yl]ethanamine
CID 104941597
1-[3-(2-chloro-5-methylphenyl)imidazol-4-yl]-2-methylpropan-1-amine
CID 107641151
4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid
CID 84699686
4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
4-chloro-3-piperidin-1-ylbenzoic acid
CID 7148438
(1R)-1-[3-(2-chloro-5-methylphenyl)imidazol-4-yl]propan-1-amine
CID 107641143
3-(5-methylimidazol-1-yl)benzoic acid
CID 82512347
3-(2,5-dichloro-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 104727768
4-chloro-3-indazol-1-ylbenzoic acid
CID 82514554
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
1-(2-chloro-5-methylphenyl)-6-oxopyridine-3-carboxylic acid
CID 107638921

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid (CID 82514343) is 4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid is CC(C)c1cncn1-c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid?
The InChIKey is UXLNRAHNPWFRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-8(2)12-6-15-7-16(12)11-5-9(13(17)18)3-4-10(11)14/h3-8H,1-2H3,(H,17,18).
What are the key properties of 4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid?
4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid has a molecular weight of 264.71 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5-propan-2-ylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 82514343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).