3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid

C16H13ClN2O2 — CID 82769086

IUPAC3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2ncn(CCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C16H13ClN2O2/c17-13-4-1-11(2-5-13)7-8-19-10-18-14-6-3-12(16(20)21)9-15(14)19/h1-6,9-10H,7-8H2,(H,20,21)
InChIKeyWVTLJLRDGBMENE-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.63
Rot. Bonds4

About 3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid

3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 82769086) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid
PubChem CID82769086
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2ncn(CCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C16H13ClN2O2/c17-13-4-1-11(2-5-13)7-8-19-10-18-14-6-3-12(16(20)21)9-15(14)19/h1-6,9-10H,7-8H2,(H,20,21)
InChIKeyWVTLJLRDGBMENE-UHFFFAOYSA-N
XLogP3.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid (CID 82769086) is 3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2ncn(CCc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is WVTLJLRDGBMENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-13-4-1-11(2-5-13)7-8-19-10-18-14-6-3-12(16(20)21)9-15(14)19/h1-6,9-10H,7-8H2,(H,20,21).
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid?
3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 300.75 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82769086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).