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

C24H27FO6S — CID 14601415

IUPAC4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid
SMILESCCCc1c(OCCCSc2ccc(C(=O)CCC(=O)O)c(F)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H27FO6S/c1-3-5-19-22(10-8-17(15(2)26)24(19)30)31-12-4-13-32-16-6-7-18(20(25)14-16)21(27)9-11-23(28)29/h6-8,10,14,30H,3-5,9,11-13H2,1-2H3,(H,28,29)
InChIKeyUNHYSJDWSGETTI-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.30
Rot. Bonds13

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

4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid (PubChem CID 14601415) has the molecular formula C24H27FO6S and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid
PubChem CID14601415
Molecular FormulaC24H27FO6S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid
SMILESCCCc1c(OCCCSc2ccc(C(=O)CCC(=O)O)c(F)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H27FO6S/c1-3-5-19-22(10-8-17(15(2)26)24(19)30)31-12-4-13-32-16-6-7-18(20(25)14-16)21(27)9-11-23(28)29/h6-8,10,14,30H,3-5,9,11-13H2,1-2H3,(H,28,29)
InChIKeyUNHYSJDWSGETTI-UHFFFAOYSA-N
XLogP5.30
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid (CID 14601415) is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid is CCCc1c(OCCCSc2ccc(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)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid?
The InChIKey is UNHYSJDWSGETTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO6S/c1-3-5-19-22(10-8-17(15(2)26)24(19)30)31-12-4-13-32-16-6-7-18(20(25)14-16)21(27)9-11-23(28)29/h6-8,10,14,30H,3-5,9,11-13H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid?
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid has a molecular weight of 462.54 g/mol, XLogP of 5.30, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid is sourced from PubChem (CID 14601415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).