2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

C25H20F3IO3S — CID 68577278

IUPAC2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccccc2)c2cccc(C(F)C(F)F)c2)cc1I
InChIInChI=1S/C25H20F3IO3S/c26-24(25(27)28)18-8-4-7-17(13-18)20(16-5-2-1-3-6-16)11-12-33-19-9-10-22(21(29)14-19)32-15-23(30)31/h1-11,13-14,24-25H,12,15H2,(H,30,31)
InChIKeyRIUHMAGFMZCXSK-UHFFFAOYSA-N
MW584.40 g/mol
LogP7.25
Rot. Bonds10

About 2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68577278) has the molecular formula C25H20F3IO3S and a molecular weight of 584.40 g/mol. Its IUPAC name is 2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68577278
Molecular FormulaC25H20F3IO3S
Molecular Weight584.40 g/mol
Exact Mass584.01
IUPAC Name2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccccc2)c2cccc(C(F)C(F)F)c2)cc1I
InChIInChI=1S/C25H20F3IO3S/c26-24(25(27)28)18-8-4-7-17(13-18)20(16-5-2-1-3-6-16)11-12-33-19-9-10-22(21(29)14-19)32-15-23(30)31/h1-11,13-14,24-25H,12,15H2,(H,30,31)
InChIKeyRIUHMAGFMZCXSK-UHFFFAOYSA-N
XLogP7.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.40
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]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-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 68577278) is 2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SCC=C(c2ccccc2)c2cccc(C(F)C(F)F)c2)cc1I.
What is the InChIKey of 2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is RIUHMAGFMZCXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3IO3S/c26-24(25(27)28)18-8-4-7-17(13-18)20(16-5-2-1-3-6-16)11-12-33-19-9-10-22(21(29)14-19)32-15-23(30)31/h1-11,13-14,24-25H,12,15H2,(H,30,31).
What are the key properties of 2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 584.40 g/mol, XLogP of 7.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68577278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).