5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid

C22H25F2NO4 — CID 121447441

IUPAC5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid
SMILESCC(CCCC(=O)O)c1c(F)cc(-c2cccnc2OC2CCOCC2)cc1F
InChIInChI=1S/C22H25F2NO4/c1-14(4-2-6-20(26)27)21-18(23)12-15(13-19(21)24)17-5-3-9-25-22(17)29-16-7-10-28-11-8-16/h3,5,9,12-14,16H,2,4,6-8,10-11H2,1H3,(H,26,27)
InChIKeyNQQXJQWUBPRFHL-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.94
Rot. Bonds8

About 5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid

5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid (PubChem CID 121447441) has the molecular formula C22H25F2NO4 and a molecular weight of 405.44 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid.

Molecular Properties

Compound Name5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid
PubChem CID121447441
Molecular FormulaC22H25F2NO4
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Name5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid
SMILESCC(CCCC(=O)O)c1c(F)cc(-c2cccnc2OC2CCOCC2)cc1F
InChIInChI=1S/C22H25F2NO4/c1-14(4-2-6-20(26)27)21-18(23)12-15(13-19(21)24)17-5-3-9-25-22(17)29-16-7-10-28-11-8-16/h3,5,9,12-14,16H,2,4,6-8,10-11H2,1H3,(H,26,27)
InChIKeyNQQXJQWUBPRFHL-UHFFFAOYSA-N
XLogP4.94
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid?
The IUPAC name of 5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid (CID 121447441) is 5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid.
What is the SMILES notation for 5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid?
The canonical SMILES for 5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid is CC(CCCC(=O)O)c1c(F)cc(-c2cccnc2OC2CCOCC2)cc1F.
What is the InChIKey of 5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid?
The InChIKey is NQQXJQWUBPRFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO4/c1-14(4-2-6-20(26)27)21-18(23)12-15(13-19(21)24)17-5-3-9-25-22(17)29-16-7-10-28-11-8-16/h3,5,9,12-14,16H,2,4,6-8,10-11H2,1H3,(H,26,27).
What are the key properties of 5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid?
5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid has a molecular weight of 405.44 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-[2-(oxan-4-yloxy)-3-pyridinyl]phenyl]hexanoic acid is sourced from PubChem (CID 121447441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).