3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid

C18H19F2NO3S — CID 74222527

IUPAC3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid
SMILESCC(C)Sc1cccc(COc2c(F)cc(CCC(=O)O)cc2F)n1
InChIInChI=1S/C18H19F2NO3S/c1-11(2)25-16-5-3-4-13(21-16)10-24-18-14(19)8-12(9-15(18)20)6-7-17(22)23/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,22,23)
InChIKeyRRBOQKZSPOIKGE-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.46
Rot. Bonds8

About 3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid

3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid (PubChem CID 74222527) has the molecular formula C18H19F2NO3S and a molecular weight of 367.42 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid
PubChem CID74222527
Molecular FormulaC18H19F2NO3S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid
SMILESCC(C)Sc1cccc(COc2c(F)cc(CCC(=O)O)cc2F)n1
InChIInChI=1S/C18H19F2NO3S/c1-11(2)25-16-5-3-4-13(21-16)10-24-18-14(19)8-12(9-15(18)20)6-7-17(22)23/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,22,23)
InChIKeyRRBOQKZSPOIKGE-UHFFFAOYSA-N
XLogP4.46
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid (CID 74222527) is 3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid is CC(C)Sc1cccc(COc2c(F)cc(CCC(=O)O)cc2F)n1.
What is the InChIKey of 3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid?
The InChIKey is RRBOQKZSPOIKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO3S/c1-11(2)25-16-5-3-4-13(21-16)10-24-18-14(19)8-12(9-15(18)20)6-7-17(22)23/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,22,23).
What are the key properties of 3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid has a molecular weight of 367.42 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 74222527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).