3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid

C16H9ClN2O2 — CID 175360180

IUPAC3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid
SMILESO=C(O)c1cccc(C#Cc2cnc3c(Cl)cccn23)c1
InChIInChI=1S/C16H9ClN2O2/c17-14-5-2-8-19-13(10-18-15(14)19)7-6-11-3-1-4-12(9-11)16(20)21/h1-5,8-10H,(H,20,21)
InChIKeyFPSFYXSYHGWKMA-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.09
Rot. Bonds1

About 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid

3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid (PubChem CID 175360180) has the molecular formula C16H9ClN2O2 and a molecular weight of 296.71 g/mol. Its IUPAC name is 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid
PubChem CID175360180
Molecular FormulaC16H9ClN2O2
Molecular Weight296.71 g/mol
Exact Mass296.04
IUPAC Name3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid
SMILESO=C(O)c1cccc(C#Cc2cnc3c(Cl)cccn23)c1
InChIInChI=1S/C16H9ClN2O2/c17-14-5-2-8-19-13(10-18-15(14)19)7-6-11-3-1-4-12(9-11)16(20)21/h1-5,8-10H,(H,20,21)
InChIKeyFPSFYXSYHGWKMA-UHFFFAOYSA-N
XLogP3.09
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate
CID 138556314
1-(8-chloroimidazo[1,2-a]pyridin-3-yl)propan-2-one
CID 83884133
3-ethynylbenzoic acid
CID 15897047
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
4-(8-chloroimidazo[1,5-a]pyridin-3-yl)benzoic acid
CID 117158606
3-[(8-chloroimidazo[1,2-a]pyridin-2-yl)methoxy]benzoic acid
CID 82529675
(8-chloroimidazo[1,2-a]pyridin-3-yl)methanamine
CID 55266455
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid
CID 90102723
3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
CID 139987229
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-(3-hydroxybut-1-ynyl)benzoic acid
CID 122242557

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid?
The IUPAC name of 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid (CID 175360180) is 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid.
What is the SMILES notation for 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid?
The canonical SMILES for 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid is O=C(O)c1cccc(C#Cc2cnc3c(Cl)cccn23)c1.
What is the InChIKey of 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid?
The InChIKey is FPSFYXSYHGWKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O2/c17-14-5-2-8-19-13(10-18-15(14)19)7-6-11-3-1-4-12(9-11)16(20)21/h1-5,8-10H,(H,20,21).
What are the key properties of 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid?
3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid has a molecular weight of 296.71 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid is sourced from PubChem (CID 175360180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).