sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate

C18H13N2NaO3 — CID 73052926

IUPACsodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
SMILESO=C([O-])COCc1nc2ccccn2c1C#Cc1ccccc1.[Na+]
InChIInChI=1S/C18H14N2O3.Na/c21-18(22)13-23-12-15-16(10-9-14-6-2-1-3-7-14)20-11-5-4-8-17(20)19-15;/h1-8,11H,12-13H2,(H,21,22);/q;+1/p-1
InChIKeyOXPYLLQYLBLIJP-UHFFFAOYSA-M
MW328.30 g/mol
LogP-2.00
Rot. Bonds4

About sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate

sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate (PubChem CID 73052926) has the molecular formula C18H13N2NaO3 and a molecular weight of 328.30 g/mol. Its IUPAC name is sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate.

Molecular Properties

Compound Namesodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
PubChem CID73052926
Molecular FormulaC18H13N2NaO3
Molecular Weight328.30 g/mol
Exact Mass328.08
IUPAC Namesodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
SMILESO=C([O-])COCc1nc2ccccn2c1C#Cc1ccccc1.[Na+]
InChIInChI=1S/C18H14N2O3.Na/c21-18(22)13-23-12-15-16(10-9-14-6-2-1-3-7-14)20-11-5-4-8-17(20)19-15;/h1-8,11H,12-13H2,(H,21,22);/q;+1/p-1
InChIKeyOXPYLLQYLBLIJP-UHFFFAOYSA-M
XLogP-2.00
TPSA66.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 5-2.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 140678681
tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 122545975
N-ethoxy-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetamide
CID 73051970
ethyl 2-[[3-[2-[3-(2-oxopropyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 160948672
3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid
CID 122526199
methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate
CID 73051808
ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate
CID 73052291
2-[(4-chlorophenoxy)methyl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 82225553
ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate
CID 73052601
2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione
CID 118195079
2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
CID 39119524
3-cyanoimidazo[1,2-a]pyridine-2-carboxylic acid
CID 22335044

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate?
The IUPAC name of sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate (CID 73052926) is sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate.
What is the SMILES notation for sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate?
The canonical SMILES for sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate is O=C([O-])COCc1nc2ccccn2c1C#Cc1ccccc1.[Na+].
What is the InChIKey of sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate?
The InChIKey is OXPYLLQYLBLIJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N2O3.Na/c21-18(22)13-23-12-15-16(10-9-14-6-2-1-3-7-14)20-11-5-4-8-17(20)19-15;/h1-8,11H,12-13H2,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate?
sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate has a molecular weight of 328.30 g/mol, XLogP of -2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate is sourced from PubChem (CID 73052926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).