3-[3-(benzimidazol-1-yl)phenyl]propanoic acid

C16H14N2O2 — CID 82514384

IUPAC3-[3-(benzimidazol-1-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(-n2cnc3ccccc32)c1
InChIInChI=1S/C16H14N2O2/c19-16(20)9-8-12-4-3-5-13(10-12)18-11-17-14-6-1-2-7-15(14)18/h1-7,10-11H,8-9H2,(H,19,20)
InChIKeyJAWFYDWHOMJTRM-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.04
Rot. Bonds4

About 3-[3-(benzimidazol-1-yl)phenyl]propanoic acid

3-[3-(benzimidazol-1-yl)phenyl]propanoic acid (PubChem CID 82514384) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[3-(benzimidazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(benzimidazol-1-yl)phenyl]propanoic acid
PubChem CID82514384
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name3-[3-(benzimidazol-1-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(-n2cnc3ccccc32)c1
InChIInChI=1S/C16H14N2O2/c19-16(20)9-8-12-4-3-5-13(10-12)18-11-17-14-6-1-2-7-15(14)18/h1-7,10-11H,8-9H2,(H,19,20)
InChIKeyJAWFYDWHOMJTRM-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(benzimidazol-1-yl)phenoxy]acetic acid
CID 82514442
3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513031
[3-(benzimidazol-1-yl)phenyl]-diphenylphosphane
CID 89051577
CID 149192166
CID 149192166
3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid
CID 82514139
4-[2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid
CID 123739580
1-(benzimidazol-1-yl)-3-phenylpropan-1-one
CID 4630006
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
CID 117367558
3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid
CID 117438341
(2S)-2-[3-(benzimidazol-1-yl)phenoxy]propanamide
CID 95147655
2-amino-2-(hydroxymethyl)propane-1,3-diol;1-phenylbenzimidazole
CID 155109069

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzimidazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(benzimidazol-1-yl)phenyl]propanoic acid (CID 82514384) is 3-[3-(benzimidazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(benzimidazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(benzimidazol-1-yl)phenyl]propanoic acid is O=C(O)CCc1cccc(-n2cnc3ccccc32)c1.
What is the InChIKey of 3-[3-(benzimidazol-1-yl)phenyl]propanoic acid?
The InChIKey is JAWFYDWHOMJTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c19-16(20)9-8-12-4-3-5-13(10-12)18-11-17-14-6-1-2-7-15(14)18/h1-7,10-11H,8-9H2,(H,19,20).
What are the key properties of 3-[3-(benzimidazol-1-yl)phenyl]propanoic acid?
3-[3-(benzimidazol-1-yl)phenyl]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzimidazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 82514384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).