4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid

C24H27FO7S — CID 19884789

IUPAC4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid
SMILESCCCc1c(OCC(O)CSc2ccc(C(=O)CCC(=O)O)c(F)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H27FO7S/c1-3-4-19-22(9-7-17(14(2)26)24(19)31)32-12-15(27)13-33-16-5-6-18(20(25)11-16)21(28)8-10-23(29)30/h5-7,9,11,15,27,31H,3-4,8,10,12-13H2,1-2H3,(H,29,30)
InChIKeyUWSWHNPCOXVTIB-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.27
Rot. Bonds13

About 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid

4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid (PubChem CID 19884789) has the molecular formula C24H27FO7S and a molecular weight of 478.54 g/mol. Its IUPAC name is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid
PubChem CID19884789
Molecular FormulaC24H27FO7S
Molecular Weight478.54 g/mol
Exact Mass478.15
IUPAC Name4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid
SMILESCCCc1c(OCC(O)CSc2ccc(C(=O)CCC(=O)O)c(F)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H27FO7S/c1-3-4-19-22(9-7-17(14(2)26)24(19)31)32-12-15(27)13-33-16-5-6-18(20(25)11-16)21(28)8-10-23(29)30/h5-7,9,11,15,27,31H,3-4,8,10,12-13H2,1-2H3,(H,29,30)
InChIKeyUWSWHNPCOXVTIB-UHFFFAOYSA-N
XLogP4.27
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid
CID 19884763
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
CID 19884711
3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid
CID 14405926
acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 21247296
3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid
CID 14405924
3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-1,3-oxathiolan-2-yl]propanoic acid;propanoic acid
CID 67861459
N-[2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-3-fluorophenyl]ethyl]methanesulfonamide
CID 14425693
sodium;7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173053035
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid
CID 54239031
sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate
CID 67916628

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid (CID 19884789) is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid is CCCc1c(OCC(O)CSc2ccc(C(=O)CCC(=O)O)c(F)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid?
The InChIKey is UWSWHNPCOXVTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO7S/c1-3-4-19-22(9-7-17(14(2)26)24(19)31)32-12-15(27)13-33-16-5-6-18(20(25)11-16)21(28)8-10-23(29)30/h5-7,9,11,15,27,31H,3-4,8,10,12-13H2,1-2H3,(H,29,30).
What are the key properties of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid?
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid has a molecular weight of 478.54 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid is sourced from PubChem (CID 19884789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).