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

C11H9F4NO5 — CID 21198217

IUPAC4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid
SMILESCCOC(=O)C(CC(=O)O)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C11H9F4NO5/c1-2-20-11(19)4(3-5(17)18)21-8-6(12)9(14)16-10(15)7(8)13/h4H,2-3H2,1H3,(H,17,18)
InChIKeyLDKXVRIQUFRPNM-UHFFFAOYSA-N
MW311.19 g/mol
LogP1.42
Rot. Bonds6

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

4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid (PubChem CID 21198217) has the molecular formula C11H9F4NO5 and a molecular weight of 311.19 g/mol. Its IUPAC name is 4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid.

Molecular Properties

Compound Name4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid
PubChem CID21198217
Molecular FormulaC11H9F4NO5
Molecular Weight311.19 g/mol
Exact Mass311.04
IUPAC Name4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid
SMILESCCOC(=O)C(CC(=O)O)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C11H9F4NO5/c1-2-20-11(19)4(3-5(17)18)21-8-6(12)9(14)16-10(15)7(8)13/h4H,2-3H2,1H3,(H,17,18)
InChIKeyLDKXVRIQUFRPNM-UHFFFAOYSA-N
XLogP1.42
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid?
The IUPAC name of 4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid (CID 21198217) is 4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid.
What is the SMILES notation for 4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid?
The canonical SMILES for 4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid is CCOC(=O)C(CC(=O)O)Oc1c(F)c(F)nc(F)c1F.
What is the InChIKey of 4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid?
The InChIKey is LDKXVRIQUFRPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4NO5/c1-2-20-11(19)4(3-5(17)18)21-8-6(12)9(14)16-10(15)7(8)13/h4H,2-3H2,1H3,(H,17,18).
What are the key properties of 4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid?
4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid has a molecular weight of 311.19 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoic acid is sourced from PubChem (CID 21198217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).