1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid

C16H20N2O4 — CID 46309230

IUPAC1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid
SMILESCCOCCn1c(C2CCCO2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H20N2O4/c1-2-21-9-7-18-13-6-5-11(16(19)20)10-12(13)17-15(18)14-4-3-8-22-14/h5-6,10,14H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyZGAIHVNYLDOJFB-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.62
Rot. Bonds6

About 1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid

1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid (PubChem CID 46309230) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid
PubChem CID46309230
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid
SMILESCCOCCn1c(C2CCCO2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H20N2O4/c1-2-21-9-7-18-13-6-5-11(16(19)20)10-12(13)17-15(18)14-4-3-8-22-14/h5-6,10,14H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyZGAIHVNYLDOJFB-UHFFFAOYSA-N
XLogP2.62
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid (CID 46309230) is 1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid is CCOCCn1c(C2CCCO2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid?
The InChIKey is ZGAIHVNYLDOJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-2-21-9-7-18-13-6-5-11(16(19)20)10-12(13)17-15(18)14-4-3-8-22-14/h5-6,10,14H,2-4,7-9H2,1H3,(H,19,20).
What are the key properties of 1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid?
1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-(oxolan-2-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 46309230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).