2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid

C24H31F3O5S — CID 88781149

IUPAC2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESCCC(CCCCCC1C(=O)C=CC1SCC(O)COc1cc(F)c(F)c(C)c1F)C(=O)O
InChIInChI=1S/C24H31F3O5S/c1-3-15(24(30)31)7-5-4-6-8-17-19(29)9-10-21(17)33-13-16(28)12-32-20-11-18(25)22(26)14(2)23(20)27/h9-11,15-17,21,28H,3-8,12-13H2,1-2H3,(H,30,31)
InChIKeyWKDNILOMQCOUAR-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.07
Rot. Bonds14

About 2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid

2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid (PubChem CID 88781149) 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-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid
PubChem CID88781149
Molecular FormulaC24H31F3O5S
Molecular Weight488.57 g/mol
Exact Mass488.18
IUPAC Name2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESCCC(CCCCCC1C(=O)C=CC1SCC(O)COc1cc(F)c(F)c(C)c1F)C(=O)O
InChIInChI=1S/C24H31F3O5S/c1-3-15(24(30)31)7-5-4-6-8-17-19(29)9-10-21(17)33-13-16(28)12-32-20-11-18(25)22(26)14(2)23(20)27/h9-11,15-17,21,28H,3-8,12-13H2,1-2H3,(H,30,31)
InChIKeyWKDNILOMQCOUAR-UHFFFAOYSA-N
XLogP5.07
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 ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The IUPAC name of 2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid (CID 88781149) is 2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid.
What is the SMILES notation for 2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The canonical SMILES for 2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid is CCC(CCCCCC1C(=O)C=CC1SCC(O)COc1cc(F)c(F)c(C)c1F)C(=O)O.
What is the InChIKey of 2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The InChIKey is WKDNILOMQCOUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3O5S/c1-3-15(24(30)31)7-5-4-6-8-17-19(29)9-10-21(17)33-13-16(28)12-32-20-11-18(25)22(26)14(2)23(20)27/h9-11,15-17,21,28H,3-8,12-13H2,1-2H3,(H,30,31).
What are the key properties of 2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid?
2-ethyl-7-[2-[2-hydroxy-3-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid has a molecular weight of 488.57 g/mol, XLogP of 5.07, 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-(2,4,5-trifluoro-3-methylphenoxy)propyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid is sourced from PubChem (CID 88781149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).