4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid

C19H19F2NO3S — CID 87056125

IUPAC4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccc(SC3CCC3)n2)cc1F
InChIInChI=1S/C19H19F2NO3S/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)
InChIKeyNFOFUTLHWXPONK-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.91
Rot. Bonds8

About 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid

4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid (PubChem CID 87056125) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
PubChem CID87056125
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccc(SC3CCC3)n2)cc1F
InChIInChI=1S/C19H19F2NO3S/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)
InChIKeyNFOFUTLHWXPONK-UHFFFAOYSA-N
XLogP4.91
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic 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 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid (CID 87056125) is 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2cccc(SC3CCC3)n2)cc1F.
What is the InChIKey of 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
The InChIKey is NFOFUTLHWXPONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3S/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-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid has a molecular weight of 379.43 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-cyclobutylsulfanyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 87056125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).