2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid

C21H20Cl3FO4S — CID 66864630

IUPAC2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H20Cl3FO4S/c22-21(23,24)13-29-20(28)18(30-10-9-14-5-7-17(25)8-6-14)11-15-1-3-16(4-2-15)12-19(26)27/h1-8,18H,9-13H2,(H,26,27)
InChIKeyGPPRQVAWMPDVGJ-UHFFFAOYSA-N
MW493.81 g/mol
LogP5.25
Rot. Bonds10

About 2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid

2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid (PubChem CID 66864630) has the molecular formula C21H20Cl3FO4S and a molecular weight of 493.81 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid
PubChem CID66864630
Molecular FormulaC21H20Cl3FO4S
Molecular Weight493.81 g/mol
Exact Mass492.01
IUPAC Name2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H20Cl3FO4S/c22-21(23,24)13-29-20(28)18(30-10-9-14-5-7-17(25)8-6-14)11-15-1-3-16(4-2-15)12-19(26)27/h1-8,18H,9-13H2,(H,26,27)
InChIKeyGPPRQVAWMPDVGJ-UHFFFAOYSA-N
XLogP5.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.81
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic 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-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid (CID 66864630) is 2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid is O=C(O)Cc1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid?
The InChIKey is GPPRQVAWMPDVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3FO4S/c22-21(23,24)13-29-20(28)18(30-10-9-14-5-7-17(25)8-6-14)11-15-1-3-16(4-2-15)12-19(26)27/h1-8,18H,9-13H2,(H,26,27).
What are the key properties of 2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid?
2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid has a molecular weight of 493.81 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-fluorophenyl)ethylsulfanyl]-3-oxo-3-(2,2,2-trichloroethoxy)propyl]phenyl]acetic acid is sourced from PubChem (CID 66864630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).