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

C25H20ClF3O3S — CID 68577922

IUPAC2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccccc2)c2ccccc2C(F)C(F)F)cc1Cl
InChIInChI=1S/C25H20ClF3O3S/c26-21-14-17(10-11-22(21)32-15-23(30)31)33-13-12-18(16-6-2-1-3-7-16)19-8-4-5-9-20(19)24(27)25(28)29/h1-12,14,24-25H,13,15H2,(H,30,31)
InChIKeyRNMLHAPLBGFBSZ-UHFFFAOYSA-N
MW492.95 g/mol
LogP7.30
Rot. Bonds10

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

2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68577922) has the molecular formula C25H20ClF3O3S and a molecular weight of 492.95 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68577922
Molecular FormulaC25H20ClF3O3S
Molecular Weight492.95 g/mol
Exact Mass492.08
IUPAC Name2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccccc2)c2ccccc2C(F)C(F)F)cc1Cl
InChIInChI=1S/C25H20ClF3O3S/c26-21-14-17(10-11-22(21)32-15-23(30)31)33-13-12-18(16-6-2-1-3-7-16)19-8-4-5-9-20(19)24(27)25(28)29/h1-12,14,24-25H,13,15H2,(H,30,31)
InChIKeyRNMLHAPLBGFBSZ-UHFFFAOYSA-N
XLogP7.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.95
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

{4-[3,3-Bis-(4-bromo-phenyl)-allylsulfanyl]-2-chloro-phenoxy}-acetic acid
CID 10053715
2-[2-Chloro-4-({2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11154732
2-[4-[2-(2-Chloro-6-fluorophenyl)-1-[4-(4-fluorophenyl)phenyl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
CID 145983779
2-[3-Chloro-4-({2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11396352
2-[4-[(Z)-3-(2-fluorophenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 9977931
2-[4-[3,3-Bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid
CID 10010172
{4-[3,3-Bis-(4-chloro-phenyl)-allylsulfanyl]-2-trifluoromethyl-phenoxy}-acetic acid
CID 10324141
2-[4-[(E)-3-(4-chlorophenyl)-3-[4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10325675
2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10369404
2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10388736
2-[4-[3-[4-[4-[3-[4-(Carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid
CID 10395587
2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10415574

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 68577922) is 2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SCC=C(c2ccccc2)c2ccccc2C(F)C(F)F)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is RNMLHAPLBGFBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3O3S/c26-21-14-17(10-11-22(21)32-15-23(30)31)33-13-12-18(16-6-2-1-3-7-16)19-8-4-5-9-20(19)24(27)25(28)29/h1-12,14,24-25H,13,15H2,(H,30,31).
What are the key properties of 2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 492.95 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68577922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).