3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid

C16H13ClN2O2 — CID 115933104

IUPAC3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid
SMILESCC(c1cccc(Cl)c1)n1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C16H13ClN2O2/c1-10(11-4-2-5-12(17)8-11)19-9-18-14-7-3-6-13(15(14)19)16(20)21/h2-10H,1H3,(H,20,21)
InChIKeyJOTFBAPSUUTLMA-UHFFFAOYSA-N
MW300.75 g/mol
LogP4.00
Rot. Bonds3

About 3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid

3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid (PubChem CID 115933104) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid
PubChem CID115933104
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid
SMILESCC(c1cccc(Cl)c1)n1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C16H13ClN2O2/c1-10(11-4-2-5-12(17)8-11)19-9-18-14-7-3-6-13(15(14)19)16(20)21/h2-10H,1H3,(H,20,21)
InChIKeyJOTFBAPSUUTLMA-UHFFFAOYSA-N
XLogP4.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid
CID 112577152
3-(1-phenylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933338
3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612
3-(5-chloro-2-methoxyphenyl)benzimidazole-4-carboxylic acid
CID 115932710
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
2-[1-(3-chlorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 60655016
3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid
CID 115932693
3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65071836
1-(benzimidazol-1-yl)-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 41482613
3-(2,4-dimethylphenyl)benzimidazole-4-carboxylic acid
CID 115932632

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid (CID 115933104) is 3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid is CC(c1cccc(Cl)c1)n1cnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid?
The InChIKey is JOTFBAPSUUTLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-10(11-4-2-5-12(17)8-11)19-9-18-14-7-3-6-13(15(14)19)16(20)21/h2-10H,1H3,(H,20,21).
What are the key properties of 3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid?
3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid has a molecular weight of 300.75 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).