2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

C25H21F3O4S — CID 68576113

IUPAC2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1SC/C=C(/c1ccccc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H21F3O4S/c1-17-14-20(31-16-24(29)30)10-11-23(17)33-13-12-22(18-6-3-2-4-7-18)19-8-5-9-21(15-19)32-25(26,27)28/h2-12,14-15H,13,16H2,1H3,(H,29,30)/b22-12-
InChIKeyVUZNUCASJXZBPL-UUYOSTAYSA-N
MW474.50 g/mol
LogP6.58
Rot. Bonds9

About 2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68576113) has the molecular formula C25H21F3O4S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68576113
Molecular FormulaC25H21F3O4S
Molecular Weight474.50 g/mol
Exact Mass474.11
IUPAC Name2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1SC/C=C(/c1ccccc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H21F3O4S/c1-17-14-20(31-16-24(29)30)10-11-23(17)33-13-12-22(18-6-3-2-4-7-18)19-8-5-9-21(15-19)32-25(26,27)28/h2-12,14-15H,13,16H2,1H3,(H,29,30)/b22-12-
InChIKeyVUZNUCASJXZBPL-UUYOSTAYSA-N
XLogP6.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)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-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 68576113) is 2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1SC/C=C(/c1ccccc1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is VUZNUCASJXZBPL-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H21F3O4S/c1-17-14-20(31-16-24(29)30)10-11-23(17)33-13-12-22(18-6-3-2-4-7-18)19-8-5-9-21(15-19)32-25(26,27)28/h2-12,14-15H,13,16H2,1H3,(H,29,30)/b22-12-.
What are the key properties of 2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 474.50 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68576113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).