4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid

C20H22FNO3S — CID 121447075

IUPAC4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2cccnc2SC2CCCC2)cc1F
InChIInChI=1S/C20H22FNO3S/c21-17-13-14(9-10-18(17)25-12-4-8-19(23)24)16-7-3-11-22-20(16)26-15-5-1-2-6-15/h3,7,9-11,13,15H,1-2,4-6,8,12H2,(H,23,24)
InChIKeyJPCNAVFJKUJGKO-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.17
Rot. Bonds8

About 4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid

4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid (PubChem CID 121447075) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid
PubChem CID121447075
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2cccnc2SC2CCCC2)cc1F
InChIInChI=1S/C20H22FNO3S/c21-17-13-14(9-10-18(17)25-12-4-8-19(23)24)16-7-3-11-22-20(16)26-15-5-1-2-6-15/h3,7,9-11,13,15H,1-2,4-6,8,12H2,(H,23,24)
InChIKeyJPCNAVFJKUJGKO-UHFFFAOYSA-N
XLogP5.17
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.17
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-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid (CID 121447075) is 4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid is O=C(O)CCCOc1ccc(-c2cccnc2SC2CCCC2)cc1F.
What is the InChIKey of 4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid?
The InChIKey is JPCNAVFJKUJGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c21-17-13-14(9-10-18(17)25-12-4-8-19(23)24)16-7-3-11-22-20(16)26-15-5-1-2-6-15/h3,7,9-11,13,15H,1-2,4-6,8,12H2,(H,23,24).
What are the key properties of 4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid?
4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid has a molecular weight of 375.47 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).