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

C24H18BrF3O4S — CID 10392486

IUPAC2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(\c2ccccc2)c2ccccc2OC(F)(F)F)cc1Br
InChIInChI=1S/C24H18BrF3O4S/c25-20-14-17(10-11-22(20)31-15-23(29)30)33-13-12-18(16-6-2-1-3-7-16)19-8-4-5-9-21(19)32-24(26,27)28/h1-12,14H,13,15H2,(H,29,30)/b18-12+
InChIKeyHELJRFNCILMPAW-LDADJPATSA-N
MW539.37 g/mol
LogP7.04
Rot. Bonds9

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

2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 10392486) has the molecular formula C24H18BrF3O4S and a molecular weight of 539.37 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID10392486
Molecular FormulaC24H18BrF3O4S
Molecular Weight539.37 g/mol
Exact Mass538.01
IUPAC Name2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(\c2ccccc2)c2ccccc2OC(F)(F)F)cc1Br
InChIInChI=1S/C24H18BrF3O4S/c25-20-14-17(10-11-22(20)31-15-23(29)30)33-13-12-18(16-6-2-1-3-7-16)19-8-4-5-9-21(19)32-24(26,27)28/h1-12,14H,13,15H2,(H,29,30)/b18-12+
InChIKeyHELJRFNCILMPAW-LDADJPATSA-N
XLogP7.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.37
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 10392486) is 2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SC/C=C(\c2ccccc2)c2ccccc2OC(F)(F)F)cc1Br.
What is the InChIKey of 2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is HELJRFNCILMPAW-LDADJPATSA-N. The full InChI is InChI=1S/C24H18BrF3O4S/c25-20-14-17(10-11-22(20)31-15-23(29)30)33-13-12-18(16-6-2-1-3-7-16)19-8-4-5-9-21(19)32-24(26,27)28/h1-12,14H,13,15H2,(H,29,30)/b18-12+.
What are the key properties of 2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 539.37 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10392486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).