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

C26H23F3O3S — CID 68576314

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

2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68576314) has the molecular formula C26H23F3O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
• PubChem CID: 68576314
• Molecular Formula: C26H23F3O3S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.13
• IUPAC Name: 2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
• SMILES: Cc1cc(SCC=C(c2ccccc2)c2cccc(CC(F)(F)F)c2)ccc1OCC(=O)O
• InChI: InChI=1S/C26H23F3O3S/c1-18-14-22(10-11-24(18)32-17-25(30)31)33-13-12-23(20-7-3-2-4-8-20)21-9-5-6-19(15-21)16-26(27,28)29/h2-12,14-15H,13,16-17H2,1H3,(H,30,31)
• InChIKey: UMZMIMFFISARKW-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?

The IUPAC name of 2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 68576314) is 2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

What is the SMILES notation for 2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?

The canonical SMILES for 2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is Cc1cc(SCC=C(c2ccccc2)c2cccc(CC(F)(F)F)c2)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?

The InChIKey is UMZMIMFFISARKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O3S/c1-18-14-22(10-11-24(18)32-17-25(30)31)33-13-12-23(20-7-3-2-4-8-20)21-9-5-6-19(15-21)16-26(27,28)29/h2-12,14-15H,13,16-17H2,1H3,(H,30,31).

What are the key properties of 2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?

2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 472.53 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68576314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).