1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate

C21H16ClN3O3 — CID 162514968

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate
SMILESCc1cccc(OC(=O)c2c([O-])[n+](Cc3ccc(Cl)nc3)c3ccccn23)c1
InChIInChI=1S/C21H16ClN3O3/c1-14-5-4-6-16(11-14)28-21(27)19-20(26)25(18-7-2-3-10-24(18)19)13-15-8-9-17(22)23-12-15/h2-12H,13H2,1H3
InChIKeyDGQBONLOIVUFSZ-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.92
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate

1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate (PubChem CID 162514968) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate
PubChem CID162514968
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate
SMILESCc1cccc(OC(=O)c2c([O-])[n+](Cc3ccc(Cl)nc3)c3ccccn23)c1
InChIInChI=1S/C21H16ClN3O3/c1-14-5-4-6-16(11-14)28-21(27)19-20(26)25(18-7-2-3-10-24(18)19)13-15-8-9-17(22)23-12-15/h2-12H,13H2,1H3
InChIKeyDGQBONLOIVUFSZ-UHFFFAOYSA-N
XLogP2.92
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
CID 162515062
3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
CID 162514962
3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 87572507
3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 57414763
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate
CID 137310470
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685698
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094570
7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
CID 155662373
(3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate
CID 117213642
(6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate
CID 19765892
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid
CID 117214938

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate (CID 162514968) is 1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate is Cc1cccc(OC(=O)c2c([O-])[n+](Cc3ccc(Cl)nc3)c3ccccn23)c1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate?
The InChIKey is DGQBONLOIVUFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-14-5-4-6-16(11-14)28-21(27)19-20(26)25(18-7-2-3-10-24(18)19)13-15-8-9-17(22)23-12-15/h2-12H,13H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate?
1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate has a molecular weight of 393.83 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-(3-methylphenoxy)carbonylimidazo[1,2-a]pyridin-1-ium-2-olate is sourced from PubChem (CID 162514968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).