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

C24H27FO8S — CID 14601416

IUPAC4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid
SMILESCCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2F)ccc(C(C)=O)c1O
InChIInChI=1S/C24H27FO8S/c1-3-5-18-21(9-7-17(15(2)26)24(18)30)33-12-4-13-34(31,32)22-10-6-16(14-19(22)25)20(27)8-11-23(28)29/h6-7,9-10,14,30H,3-5,8,11-13H2,1-2H3,(H,28,29)
InChIKeyGYDFMAMTFPETLY-UHFFFAOYSA-N
MW494.54 g/mol
LogP3.98
Rot. Bonds13

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

4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid (PubChem CID 14601416) has the molecular formula C24H27FO8S and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid
PubChem CID14601416
Molecular FormulaC24H27FO8S
Molecular Weight494.54 g/mol
Exact Mass494.14
IUPAC Name4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid
SMILESCCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2F)ccc(C(C)=O)c1O
InChIInChI=1S/C24H27FO8S/c1-3-5-18-21(9-7-17(15(2)26)24(18)30)33-12-4-13-34(31,32)22-10-6-16(14-19(22)25)20(27)8-11-23(28)29/h6-7,9-10,14,30H,3-5,8,11-13H2,1-2H3,(H,28,29)
InChIKeyGYDFMAMTFPETLY-UHFFFAOYSA-N
XLogP3.98
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid (CID 14601416) is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid is CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2F)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid?
The InChIKey is GYDFMAMTFPETLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO8S/c1-3-5-18-21(9-7-17(15(2)26)24(18)30)33-12-4-13-34(31,32)22-10-6-16(14-19(22)25)20(27)8-11-23(28)29/h6-7,9-10,14,30H,3-5,8,11-13H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid?
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid has a molecular weight of 494.54 g/mol, XLogP of 3.98, 13 rotatable bonds, 2 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)propylsulfonyl]-3-fluorophenyl]-4-oxobutanoic acid is sourced from PubChem (CID 14601416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).