4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid

C27H27FO4S — CID 141229647

IUPAC4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid
SMILESCC(C(=O)OCc1ccc(CC(CCSc2ccc(F)cc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C27H27FO4S/c1-19(22-5-3-2-4-6-22)27(31)32-18-21-9-7-20(8-10-21)17-23(26(29)30)15-16-33-25-13-11-24(28)12-14-25/h2-14,19,23H,15-18H2,1H3,(H,29,30)
InChIKeyGWOZKCPNDIGBAV-UHFFFAOYSA-N
MW466.57 g/mol
LogP6.10
Rot. Bonds11

About 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid

4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid (PubChem CID 141229647) has the molecular formula C27H27FO4S and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid
PubChem CID141229647
Molecular FormulaC27H27FO4S
Molecular Weight466.57 g/mol
Exact Mass466.16
IUPAC Name4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid
SMILESCC(C(=O)OCc1ccc(CC(CCSc2ccc(F)cc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C27H27FO4S/c1-19(22-5-3-2-4-6-22)27(31)32-18-21-9-7-20(8-10-21)17-23(26(29)30)15-16-33-25-13-11-24(28)12-14-25/h2-14,19,23H,15-18H2,1H3,(H,29,30)
InChIKeyGWOZKCPNDIGBAV-UHFFFAOYSA-N
XLogP6.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid (CID 141229647) is 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid is CC(C(=O)OCc1ccc(CC(CCSc2ccc(F)cc2)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid?
The InChIKey is GWOZKCPNDIGBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO4S/c1-19(22-5-3-2-4-6-22)27(31)32-18-21-9-7-20(8-10-21)17-23(26(29)30)15-16-33-25-13-11-24(28)12-14-25/h2-14,19,23H,15-18H2,1H3,(H,29,30).
What are the key properties of 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid?
4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid has a molecular weight of 466.57 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-phenylpropanoyloxymethyl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 141229647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).