4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride

C13H15ClN2O2 — CID 12870459

IUPAC4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H14N2O2.ClH/c16-13(17)3-1-2-11-4-6-12(7-5-11)15-9-8-14-10-15;/h4-10H,1-3H2,(H,16,17);1H
InChIKeyWSSWHBPCVSLTTA-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.70
Rot. Bonds5

About 4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride

4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride (PubChem CID 12870459) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride
PubChem CID12870459
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H14N2O2.ClH/c16-13(17)3-1-2-11-4-6-12(7-5-11)15-9-8-14-10-15;/h4-10H,1-3H2,(H,16,17);1H
InChIKeyWSSWHBPCVSLTTA-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride?
The IUPAC name of 4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride (CID 12870459) is 4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride.
What is the SMILES notation for 4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride?
The canonical SMILES for 4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride is Cl.O=C(O)CCCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride?
The InChIKey is WSSWHBPCVSLTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.ClH/c16-13(17)3-1-2-11-4-6-12(7-5-11)15-9-8-14-10-15;/h4-10H,1-3H2,(H,16,17);1H.
What are the key properties of 4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride?
4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride has a molecular weight of 266.73 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-imidazol-1-ylphenyl)butanoic acid;hydrochloride is sourced from PubChem (CID 12870459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).