4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride

C14H12ClFN2O3 — CID 75454618

IUPAC4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride
SMILESO=c1[nH]c2c(ccc[n+]2CCOc2cccc(F)c2)o1.[Cl-]
InChIInChI=1S/C14H11FN2O3.ClH/c15-10-3-1-4-11(9-10)19-8-7-17-6-2-5-12-13(17)16-14(18)20-12;/h1-6,9H,7-8H2;1H
InChIKeyPPRSKEGQTWKKHI-UHFFFAOYSA-N
MW310.71 g/mol
LogP-1.37
Rot. Bonds4

About 4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride

4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride (PubChem CID 75454618) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is 4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride.

Molecular Properties

Compound Name4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride
PubChem CID75454618
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride
SMILESO=c1[nH]c2c(ccc[n+]2CCOc2cccc(F)c2)o1.[Cl-]
InChIInChI=1S/C14H11FN2O3.ClH/c15-10-3-1-4-11(9-10)19-8-7-17-6-2-5-12-13(17)16-14(18)20-12;/h1-6,9H,7-8H2;1H
InChIKeyPPRSKEGQTWKKHI-UHFFFAOYSA-N
XLogP-1.37
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride?
The IUPAC name of 4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride (CID 75454618) is 4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride.
What is the SMILES notation for 4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride?
The canonical SMILES for 4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride is O=c1[nH]c2c(ccc[n+]2CCOc2cccc(F)c2)o1.[Cl-].
What is the InChIKey of 4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride?
The InChIKey is PPRSKEGQTWKKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3.ClH/c15-10-3-1-4-11(9-10)19-8-7-17-6-2-5-12-13(17)16-14(18)20-12;/h1-6,9H,7-8H2;1H.
What are the key properties of 4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride?
4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride has a molecular weight of 310.71 g/mol, XLogP of -1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenoxy)ethyl]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-one chloride is sourced from PubChem (CID 75454618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).