4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid

C12H14N2O3 — CID 84816240

IUPAC4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid
SMILESCc1nc2ccc(OCCCC(=O)O)cc2[nH]1
InChIInChI=1S/C12H14N2O3/c1-8-13-10-5-4-9(7-11(10)14-8)17-6-2-3-12(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyZEMNIWVVHCIFTJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.11
Rot. Bonds5

About 4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid

4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid (PubChem CID 84816240) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid
PubChem CID84816240
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid
SMILESCc1nc2ccc(OCCCC(=O)O)cc2[nH]1
InChIInChI=1S/C12H14N2O3/c1-8-13-10-5-4-9(7-11(10)14-8)17-6-2-3-12(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyZEMNIWVVHCIFTJ-UHFFFAOYSA-N
XLogP2.11
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-propyl-3H-benzimidazol-5-yl)oxy]pentanoic acid
CID 84816306
3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
CID 116852883
3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
CID 82493805
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481
4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid
CID 19849120
ethane;2-methyl-6-(pyridin-4-ylmethoxy)-1H-benzimidazole
CID 143653582
2-(6-ethoxy-1H-benzimidazol-2-yl)acetic acid
CID 82331853
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate
CID 103597171
N-(6-dodecoxy-1H-benzimidazol-2-yl)benzamide
CID 57099013
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid?
The IUPAC name of 4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid (CID 84816240) is 4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid?
The canonical SMILES for 4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid is Cc1nc2ccc(OCCCC(=O)O)cc2[nH]1.
What is the InChIKey of 4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid?
The InChIKey is ZEMNIWVVHCIFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-13-10-5-4-9(7-11(10)14-8)17-6-2-3-12(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid?
4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid is sourced from PubChem (CID 84816240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).