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

C18H20FNO3S — CID 74221851

IUPAC3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid
SMILESCC(C)Sc1cccc(COc2ccc(CCC(=O)O)cc2F)n1
InChIInChI=1S/C18H20FNO3S/c1-12(2)24-17-5-3-4-14(20-17)11-23-16-8-6-13(10-15(16)19)7-9-18(21)22/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,21,22)
InChIKeyGUCWFXLCDUWXGL-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.32
Rot. Bonds8

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

3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid (PubChem CID 74221851) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid
PubChem CID74221851
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid
SMILESCC(C)Sc1cccc(COc2ccc(CCC(=O)O)cc2F)n1
InChIInChI=1S/C18H20FNO3S/c1-12(2)24-17-5-3-4-14(20-17)11-23-16-8-6-13(10-15(16)19)7-9-18(21)22/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,21,22)
InChIKeyGUCWFXLCDUWXGL-UHFFFAOYSA-N
XLogP4.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-((((6-(2-Carboxyethenyl)-5-((8-(4-methoxyphenyl)octyl)oxy)-2-pyridinyl)methyl)thio)methyl)benzoic acid
CID 6435820
(E)-3-{3-[4-(4-Methoxy-phenyl)-butoxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 10694814
3-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethanesulfonyl]-benzoic acid
CID 14977946
3-[3-Chloro-4-(6-cyclopropylmethylsulfanyl-pyridin-2-ylmethoxy)-phenyl]-propionic acid
CID 90118275
2,2-Dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155547604
2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic Acid
CID 2139032
3-{6-(2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanyl}-benzoic acid
CID 9959228
3-{6-((E)-2-Carboxy-vinyl)-5-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10346127
2-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethanesulfinyl]-benzoic acid
CID 14977916
4-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethanesulfinyl]-benzoic acid
CID 14977920
3-{6-(2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethanesulfinyl}-benzoic acid
CID 14977924
3-{3-[8-(4-Methoxy-phenyl)-octyloxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 14977939

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid (CID 74221851) is 3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid is CC(C)Sc1cccc(COc2ccc(CCC(=O)O)cc2F)n1.
What is the InChIKey of 3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid?
The InChIKey is GUCWFXLCDUWXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-12(2)24-17-5-3-4-14(20-17)11-23-16-8-6-13(10-15(16)19)7-9-18(21)22/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid?
3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 74221851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).