4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid

C18H19ClFNO3S — CID 121447511

IUPAC4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid
SMILESCC(C)Sc1cccc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1
InChIInChI=1S/C18H19ClFNO3S/c1-11(2)25-16-6-3-5-15(21-16)12-9-13(19)18(14(20)10-12)24-8-4-7-17(22)23/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,22,23)
InChIKeyIOKDYHOTMFNTLX-UHFFFAOYSA-N
MW383.87 g/mol
LogP5.29
Rot. Bonds8

About 4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid

4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid (PubChem CID 121447511) has the molecular formula C18H19ClFNO3S and a molecular weight of 383.87 g/mol. Its IUPAC name is 4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid
PubChem CID121447511
Molecular FormulaC18H19ClFNO3S
Molecular Weight383.87 g/mol
Exact Mass383.08
IUPAC Name4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid
SMILESCC(C)Sc1cccc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1
InChIInChI=1S/C18H19ClFNO3S/c1-11(2)25-16-6-3-5-15(21-16)12-9-13(19)18(14(20)10-12)24-8-4-7-17(22)23/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,22,23)
InChIKeyIOKDYHOTMFNTLX-UHFFFAOYSA-N
XLogP5.29
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.87
LogP ≤ 55.29
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-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid (CID 121447511) is 4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid is CC(C)Sc1cccc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1.
What is the InChIKey of 4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid?
The InChIKey is IOKDYHOTMFNTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO3S/c1-11(2)25-16-6-3-5-15(21-16)12-9-13(19)18(14(20)10-12)24-8-4-7-17(22)23/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid?
4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid has a molecular weight of 383.87 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-fluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenoxy]butanoic acid is sourced from PubChem (CID 121447511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).