4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid

C16H16ClFN2O4 — CID 121447530

IUPAC4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid
SMILESCCOc1cncc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1
InChIInChI=1S/C16H16ClFN2O4/c1-2-23-14-9-19-8-13(20-14)10-6-11(17)16(12(18)7-10)24-5-3-4-15(21)22/h6-9H,2-5H2,1H3,(H,21,22)
InChIKeyHOOBFSTUNCVMGO-UHFFFAOYSA-N
MW354.77 g/mol
LogP3.58
Rot. Bonds8

About 4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid

4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid (PubChem CID 121447530) has the molecular formula C16H16ClFN2O4 and a molecular weight of 354.77 g/mol. Its IUPAC name is 4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid
PubChem CID121447530
Molecular FormulaC16H16ClFN2O4
Molecular Weight354.77 g/mol
Exact Mass354.08
IUPAC Name4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid
SMILESCCOc1cncc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1
InChIInChI=1S/C16H16ClFN2O4/c1-2-23-14-9-19-8-13(20-14)10-6-11(17)16(12(18)7-10)24-5-3-4-15(21)22/h6-9H,2-5H2,1H3,(H,21,22)
InChIKeyHOOBFSTUNCVMGO-UHFFFAOYSA-N
XLogP3.58
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid (CID 121447530) is 4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid is CCOc1cncc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1.
What is the InChIKey of 4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid?
The InChIKey is HOOBFSTUNCVMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O4/c1-2-23-14-9-19-8-13(20-14)10-6-11(17)16(12(18)7-10)24-5-3-4-15(21)22/h6-9H,2-5H2,1H3,(H,21,22).
What are the key properties of 4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid has a molecular weight of 354.77 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).