2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

C24H18BrF3O3S — CID 68575487

IUPAC2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccccc2)c2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C24H18BrF3O3S/c25-21-14-17(10-11-22(21)31-15-23(29)30)32-13-12-18(16-6-2-1-3-7-16)19-8-4-5-9-20(19)24(26,27)28/h1-12,14H,13,15H2,(H,29,30)
InChIKeyNXOHXSOUHRZKLB-UHFFFAOYSA-N
MW523.37 g/mol
LogP7.16
Rot. Bonds8

About 2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68575487) has the molecular formula C24H18BrF3O3S and a molecular weight of 523.37 g/mol. Its IUPAC name is 2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68575487
Molecular FormulaC24H18BrF3O3S
Molecular Weight523.37 g/mol
Exact Mass522.01
IUPAC Name2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccccc2)c2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C24H18BrF3O3S/c25-21-14-17(10-11-22(21)31-15-23(29)30)32-13-12-18(16-6-2-1-3-7-16)19-8-4-5-9-20(19)24(26,27)28/h1-12,14H,13,15H2,(H,29,30)
InChIKeyNXOHXSOUHRZKLB-UHFFFAOYSA-N
XLogP7.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.37
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 68575487) is 2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SCC=C(c2ccccc2)c2ccccc2C(F)(F)F)cc1Br.
What is the InChIKey of 2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is NXOHXSOUHRZKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF3O3S/c25-21-14-17(10-11-22(21)31-15-23(29)30)32-13-12-18(16-6-2-1-3-7-16)19-8-4-5-9-20(19)24(26,27)28/h1-12,14H,13,15H2,(H,29,30).
What are the key properties of 2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 523.37 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68575487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).