butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate

C20H17ClN2O2 — CID 138556314

IUPACbutan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate
SMILESCCC(C)OC(=O)c1cccc(C#Cc2cnc3c(Cl)cccn23)c1
InChIInChI=1S/C20H17ClN2O2/c1-3-14(2)25-20(24)16-7-4-6-15(12-16)9-10-17-13-22-19-18(21)8-5-11-23(17)19/h4-8,11-14H,3H2,1-2H3
InChIKeyHWMFFPOMXPJHAN-UHFFFAOYSA-N
MW352.82 g/mol
LogP4.34
Rot. Bonds3

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

butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate (PubChem CID 138556314) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate.

Molecular Properties

Compound Namebutan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate
PubChem CID138556314
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Namebutan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate
SMILESCCC(C)OC(=O)c1cccc(C#Cc2cnc3c(Cl)cccn23)c1
InChIInChI=1S/C20H17ClN2O2/c1-3-14(2)25-20(24)16-7-4-6-15(12-16)9-10-17-13-22-19-18(21)8-5-11-23(17)19/h4-8,11-14H,3H2,1-2H3
InChIKeyHWMFFPOMXPJHAN-UHFFFAOYSA-N
XLogP4.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoic acid
CID 175360180
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
[(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate
CID 101232510
butan-2-yl 3-(aminomethyl)benzoate
CID 60903488
1-(8-chloroimidazo[1,2-a]pyridin-3-yl)propan-2-one
CID 83884133
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923
[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-cyanobenzoate
CID 96564318
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
butan-2-yl 3,4-diethoxybenzoate
CID 82186290
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
butan-2-yl pyrimidine-5-carboxylate
CID 159134855

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate?
The IUPAC name of butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate (CID 138556314) is butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate.
What is the SMILES notation for butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate?
The canonical SMILES for butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate is CCC(C)OC(=O)c1cccc(C#Cc2cnc3c(Cl)cccn23)c1.
What is the InChIKey of butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate?
The InChIKey is HWMFFPOMXPJHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c1-3-14(2)25-20(24)16-7-4-6-15(12-16)9-10-17-13-22-19-18(21)8-5-11-23(17)19/h4-8,11-14H,3H2,1-2H3.
What are the key properties of butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate?
butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate has a molecular weight of 352.82 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-[2-(8-chloroimidazo[1,2-a]pyridin-3-yl)ethynyl]benzoate is sourced from PubChem (CID 138556314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).