4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid

C19H19ClFNO3S — CID 121447423

IUPAC4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccc(SC3CCC3)n2)cc1Cl
InChIInChI=1S/C19H19ClFNO3S/c20-14-10-12(11-15(21)19(14)25-9-3-8-18(23)24)16-6-2-7-17(22-16)26-13-4-1-5-13/h2,6-7,10-11,13H,1,3-5,8-9H2,(H,23,24)
InChIKeyPSNRVDHOIOOYKX-UHFFFAOYSA-N
MW395.88 g/mol
LogP5.43
Rot. Bonds8

About 4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid

4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid (PubChem CID 121447423) has the molecular formula C19H19ClFNO3S and a molecular weight of 395.88 g/mol. Its IUPAC name is 4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid
PubChem CID121447423
Molecular FormulaC19H19ClFNO3S
Molecular Weight395.88 g/mol
Exact Mass395.08
IUPAC Name4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccc(SC3CCC3)n2)cc1Cl
InChIInChI=1S/C19H19ClFNO3S/c20-14-10-12(11-15(21)19(14)25-9-3-8-18(23)24)16-6-2-7-17(22-16)26-13-4-1-5-13/h2,6-7,10-11,13H,1,3-5,8-9H2,(H,23,24)
InChIKeyPSNRVDHOIOOYKX-UHFFFAOYSA-N
XLogP5.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.88
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid (CID 121447423) is 4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2cccc(SC3CCC3)n2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid?
The InChIKey is PSNRVDHOIOOYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3S/c20-14-10-12(11-15(21)19(14)25-9-3-8-18(23)24)16-6-2-7-17(22-16)26-13-4-1-5-13/h2,6-7,10-11,13H,1,3-5,8-9H2,(H,23,24).
What are the key properties of 4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid has a molecular weight of 395.88 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(6-cyclobutylsulfanyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).