3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid

C14H15ClN2O3 — CID 82332498

IUPAC3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid
SMILESCC(=O)CCn1c(CCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C14H15ClN2O3/c1-9(18)6-7-17-12-3-2-10(15)8-11(12)16-13(17)4-5-14(19)20/h2-3,8H,4-7H2,1H3,(H,19,20)
InChIKeyHOXCGBFHYWJIQM-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.69
Rot. Bonds6

About 3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid

3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid (PubChem CID 82332498) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid
PubChem CID82332498
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid
SMILESCC(=O)CCn1c(CCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C14H15ClN2O3/c1-9(18)6-7-17-12-3-2-10(15)8-11(12)16-13(17)4-5-14(19)20/h2-3,8H,4-7H2,1H3,(H,19,20)
InChIKeyHOXCGBFHYWJIQM-UHFFFAOYSA-N
XLogP2.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one
CID 82332544
4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid
CID 82332889
methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate
CID 61292993
3-(6-chloro-1-ethylbenzimidazol-2-yl)propanoic acid
CID 54772684
3-(2-amino-5-chlorobenzimidazol-1-yl)propanoic acid
CID 82359358
4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333305
5-(5-chloro-2-methylbenzimidazol-1-yl)pentan-2-one
CID 167596718
2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid
CID 82333903
3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid
CID 119912291
3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79378569
3-[5-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]propan-1-ol
CID 46308166
2-[5-ethoxy-1-(3-oxobutyl)benzimidazol-2-yl]acetic acid
CID 82334641

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid (CID 82332498) is 3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid is CC(=O)CCn1c(CCC(=O)O)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid?
The InChIKey is HOXCGBFHYWJIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-9(18)6-7-17-12-3-2-10(15)8-11(12)16-13(17)4-5-14(19)20/h2-3,8H,4-7H2,1H3,(H,19,20).
What are the key properties of 3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid?
3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid has a molecular weight of 294.74 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 82332498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).