2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid

C27H27FO5S — CID 25095234

IUPAC2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
SMILESCOc1ccc(CC(=O)OCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C27H27FO5S/c1-32-24-12-8-21(9-13-24)17-26(29)33-18-22-4-2-20(3-5-22)16-25(27(30)31)34-15-14-19-6-10-23(28)11-7-19/h2-13,25H,14-18H2,1H3,(H,30,31)
InChIKeyPXIWYGMIOLKDCJ-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.09
Rot. Bonds12

About 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid

2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid (PubChem CID 25095234) has the molecular formula C27H27FO5S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
PubChem CID25095234
Molecular FormulaC27H27FO5S
Molecular Weight482.57 g/mol
Exact Mass482.16
IUPAC Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
SMILESCOc1ccc(CC(=O)OCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C27H27FO5S/c1-32-24-12-8-21(9-13-24)17-26(29)33-18-22-4-2-20(3-5-22)16-25(27(30)31)34-15-14-19-6-10-23(28)11-7-19/h2-13,25H,14-18H2,1H3,(H,30,31)
InChIKeyPXIWYGMIOLKDCJ-UHFFFAOYSA-N
XLogP5.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid (CID 25095234) is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid is COc1ccc(CC(=O)OCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid?
The InChIKey is PXIWYGMIOLKDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO5S/c1-32-24-12-8-21(9-13-24)17-26(29)33-18-22-4-2-20(3-5-22)16-25(27(30)31)34-15-14-19-6-10-23(28)11-7-19/h2-13,25H,14-18H2,1H3,(H,30,31).
What are the key properties of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid?
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid has a molecular weight of 482.57 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 25095234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).