5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid

C12H11F4NO5 — CID 21198301

IUPAC5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid
SMILESCCOC(=O)C(CCC(=O)O)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H11F4NO5/c1-2-21-12(20)5(3-4-6(18)19)22-9-7(13)10(15)17-11(16)8(9)14/h5H,2-4H2,1H3,(H,18,19)
InChIKeyGNOSRUQNUWQSBP-UHFFFAOYSA-N
MW325.21 g/mol
LogP1.81
Rot. Bonds7

About 5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid

5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid (PubChem CID 21198301) has the molecular formula C12H11F4NO5 and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid.

Molecular Properties

Compound Name5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid
PubChem CID21198301
Molecular FormulaC12H11F4NO5
Molecular Weight325.21 g/mol
Exact Mass325.06
IUPAC Name5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid
SMILESCCOC(=O)C(CCC(=O)O)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H11F4NO5/c1-2-21-12(20)5(3-4-6(18)19)22-9-7(13)10(15)17-11(16)8(9)14/h5H,2-4H2,1H3,(H,18,19)
InChIKeyGNOSRUQNUWQSBP-UHFFFAOYSA-N
XLogP1.81
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid?
The IUPAC name of 5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid (CID 21198301) is 5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid.
What is the SMILES notation for 5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid?
The canonical SMILES for 5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid is CCOC(=O)C(CCC(=O)O)Oc1c(F)c(F)nc(F)c1F.
What is the InChIKey of 5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid?
The InChIKey is GNOSRUQNUWQSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO5/c1-2-21-12(20)5(3-4-6(18)19)22-9-7(13)10(15)17-11(16)8(9)14/h5H,2-4H2,1H3,(H,18,19).
What are the key properties of 5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid?
5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid has a molecular weight of 325.21 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-oxo-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoic acid is sourced from PubChem (CID 21198301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).