3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid

C13H13FN2O3 — CID 107689821

IUPAC3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCCn2ccnc2)c(F)c1
InChIInChI=1S/C13H13FN2O3/c14-11-8-10(13(17)18)2-3-12(11)19-7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7H2,(H,17,18)
InChIKeyFRKFJSHZAAFXOZ-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.19
Rot. Bonds6

About 3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid

3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid (PubChem CID 107689821) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
PubChem CID107689821
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCCn2ccnc2)c(F)c1
InChIInChI=1S/C13H13FN2O3/c14-11-8-10(13(17)18)2-3-12(11)19-7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7H2,(H,17,18)
InChIKeyFRKFJSHZAAFXOZ-UHFFFAOYSA-N
XLogP2.19
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 61492893
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565
1-[6-(2,4-difluorophenoxy)hexyl]imidazole;hydrochloride
CID 19378837
5-fluoro-2-(2-imidazol-1-ylethoxy)benzoic acid
CID 113281443
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
3-fluoro-4-pent-4-enoxybenzoic acid
CID 79113489
2-fluoro-4-(2-imidazol-1-ylethoxy)benzoic acid
CID 104651233
2-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]pyridine-4-carboxylic acid
CID 126755730
3-fluoro-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 29006324
3-fluoro-4-(2-morpholin-4-ylethoxy)benzoic acid
CID 107689816

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid?
The IUPAC name of 3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid (CID 107689821) is 3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid?
The canonical SMILES for 3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid is O=C(O)c1ccc(OCCCn2ccnc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid?
The InChIKey is FRKFJSHZAAFXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-11-8-10(13(17)18)2-3-12(11)19-7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7H2,(H,17,18).
What are the key properties of 3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid?
3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid has a molecular weight of 264.26 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid is sourced from PubChem (CID 107689821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).