2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid

C24H31F3O5S — CID 57254557

IUPAC2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESCCC(CCCCCC1C(=O)C=CC1SCC(O)COc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C24H31F3O5S/c1-2-16(23(30)31)7-4-3-5-10-20-21(29)11-12-22(20)33-15-18(28)14-32-19-9-6-8-17(13-19)24(25,26)27/h6,8-9,11-13,16,18,20,22,28H,2-5,7,10,14-15H2,1H3,(H,30,31)
InChIKeyLVROCXDEIXQDGE-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.36
Rot. Bonds14

About 2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid

2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid (PubChem CID 57254557) has the molecular formula C24H31F3O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid
PubChem CID57254557
Molecular FormulaC24H31F3O5S
Molecular Weight488.57 g/mol
Exact Mass488.18
IUPAC Name2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESCCC(CCCCCC1C(=O)C=CC1SCC(O)COc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C24H31F3O5S/c1-2-16(23(30)31)7-4-3-5-10-20-21(29)11-12-22(20)33-15-18(28)14-32-19-9-6-8-17(13-19)24(25,26)27/h6,8-9,11-13,16,18,20,22,28H,2-5,7,10,14-15H2,1H3,(H,30,31)
InChIKeyLVROCXDEIXQDGE-UHFFFAOYSA-N
XLogP5.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The IUPAC name of 2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid (CID 57254557) is 2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid.
What is the SMILES notation for 2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The canonical SMILES for 2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid is CCC(CCCCCC1C(=O)C=CC1SCC(O)COc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The InChIKey is LVROCXDEIXQDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3O5S/c1-2-16(23(30)31)7-4-3-5-10-20-21(29)11-12-22(20)33-15-18(28)14-32-19-9-6-8-17(13-19)24(25,26)27/h6,8-9,11-13,16,18,20,22,28H,2-5,7,10,14-15H2,1H3,(H,30,31).
What are the key properties of 2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid?
2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid has a molecular weight of 488.57 g/mol, XLogP of 5.36, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid is sourced from PubChem (CID 57254557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).