3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid

C16H16N2O3 — CID 115932824

IUPAC3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2cccc(C(=O)O)c2n1Cc1ccco1
InChIInChI=1S/C16H16N2O3/c1-10(2)15-17-13-7-3-6-12(16(19)20)14(13)18(15)9-11-5-4-8-21-11/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyJUEFUWTTXLWREY-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.50
Rot. Bonds4

About 3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid

3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 115932824) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID115932824
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2cccc(C(=O)O)c2n1Cc1ccco1
InChIInChI=1S/C16H16N2O3/c1-10(2)15-17-13-7-3-6-12(16(19)20)14(13)18(15)9-11-5-4-8-21-11/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyJUEFUWTTXLWREY-UHFFFAOYSA-N
XLogP3.50
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(furan-2-ylmethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577090
3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106842848
3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933201
3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933734
3-(2-methylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932624
6-chloro-1-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole
CID 46310200
3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 104829416
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342
3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933177
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933375
ethane;2-ethoxy-3-ethylbenzimidazole-4-carboxylic acid
CID 143625160

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 115932824) is 3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is CC(C)c1nc2cccc(C(=O)O)c2n1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is JUEFUWTTXLWREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10(2)15-17-13-7-3-6-12(16(19)20)14(13)18(15)9-11-5-4-8-21-11/h3-8,10H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115932824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).