3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid

C14H12N2O3 — CID 82790460

IUPAC3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCC(c1ccco1)n1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H12N2O3/c1-9(13-3-2-6-19-13)16-8-15-11-5-4-10(14(17)18)7-12(11)16/h2-9H,1H3,(H,17,18)
InChIKeyVDZTXWVVAVQWGQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.94
Rot. Bonds3

About 3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid

3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 82790460) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid
PubChem CID82790460
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCC(c1ccco1)n1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H12N2O3/c1-9(13-3-2-6-19-13)16-8-15-11-5-4-10(14(17)18)7-12(11)16/h2-9H,1H3,(H,17,18)
InChIKeyVDZTXWVVAVQWGQ-UHFFFAOYSA-N
XLogP2.94
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid
CID 82773890
3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid
CID 82790795
3-(3-ethylpentan-2-yl)benzimidazole-5-carboxylic acid
CID 82791090
3-(furan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82790758
3-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole-5-carboxylic acid
CID 82774459
3-(1-pyrazol-1-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 82791147
3-(1-morpholin-4-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 82773676
3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
CID 102907252
3-(1-thiophen-2-ylpropyl)benzimidazole-5-carboxylic acid
CID 82791387
(2S)-2-(benzimidazol-1-yl)-N-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]propanamide
CID 129432897
1-butan-2-ylbenzimidazole-5-carboxylic acid
CID 43566656
3-(2-iodophenyl)benzimidazole-5-carboxylic acid
CID 82790606

Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid (CID 82790460) is 3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid is CC(c1ccco1)n1cnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is VDZTXWVVAVQWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-9(13-3-2-6-19-13)16-8-15-11-5-4-10(14(17)18)7-12(11)16/h2-9H,1H3,(H,17,18).
What are the key properties of 3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid?
3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).