3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid

C16H14N2O2 — CID 122561896

IUPAC3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H14N2O2/c19-15(20)10-7-11-5-8-12(9-6-11)16-17-13-3-1-2-4-14(13)18-16/h1-6,8-9H,7,10H2,(H,17,18)(H,19,20)
InChIKeyDZAYIZLQMBNQTF-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.25
Rot. Bonds4

About 3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid

3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid (PubChem CID 122561896) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid
PubChem CID122561896
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H14N2O2/c19-15(20)10-7-11-5-8-12(9-6-11)16-17-13-3-1-2-4-14(13)18-16/h1-6,8-9H,7,10H2,(H,17,18)(H,19,20)
InChIKeyDZAYIZLQMBNQTF-UHFFFAOYSA-N
XLogP3.25
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid (CID 122561896) is 3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid?
The InChIKey is DZAYIZLQMBNQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c19-15(20)10-7-11-5-8-12(9-6-11)16-17-13-3-1-2-4-14(13)18-16/h1-6,8-9H,7,10H2,(H,17,18)(H,19,20).
What are the key properties of 3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid?
3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 122561896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).