2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate

C22H24Cl3FO3S — CID 66864918

IUPAC2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate
SMILESO=C(OCC(Cl)(Cl)Cl)C(Cc1ccc(CCCO)cc1)SCCc1ccc(F)cc1
InChIInChI=1S/C22H24Cl3FO3S/c23-22(24,25)15-29-21(28)20(30-13-11-17-7-9-19(26)10-8-17)14-18-5-3-16(4-6-18)2-1-12-27/h3-10,20,27H,1-2,11-15H2
InChIKeyRDMHZWOHWRYKFN-UHFFFAOYSA-N
MW493.86 g/mol
LogP5.55
Rot. Bonds11

About 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate

2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate (PubChem CID 66864918) has the molecular formula C22H24Cl3FO3S and a molecular weight of 493.86 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate
PubChem CID66864918
Molecular FormulaC22H24Cl3FO3S
Molecular Weight493.86 g/mol
Exact Mass492.05
IUPAC Name2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate
SMILESO=C(OCC(Cl)(Cl)Cl)C(Cc1ccc(CCCO)cc1)SCCc1ccc(F)cc1
InChIInChI=1S/C22H24Cl3FO3S/c23-22(24,25)15-29-21(28)20(30-13-11-17-7-9-19(26)10-8-17)14-18-5-3-16(4-6-18)2-1-12-27/h3-10,20,27H,1-2,11-15H2
InChIKeyRDMHZWOHWRYKFN-UHFFFAOYSA-N
XLogP5.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.86
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate 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 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate?
The IUPAC name of 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate (CID 66864918) is 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate is O=C(OCC(Cl)(Cl)Cl)C(Cc1ccc(CCCO)cc1)SCCc1ccc(F)cc1.
What is the InChIKey of 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate?
The InChIKey is RDMHZWOHWRYKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl3FO3S/c23-22(24,25)15-29-21(28)20(30-13-11-17-7-9-19(26)10-8-17)14-18-5-3-16(4-6-18)2-1-12-27/h3-10,20,27H,1-2,11-15H2.
What are the key properties of 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate?
2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate has a molecular weight of 493.86 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoate is sourced from PubChem (CID 66864918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).