2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid

C21H23F3O4S — CID 11418941

IUPAC2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C21H23F3O4S/c1-3-15(11-27-17-6-4-16(5-7-17)21(22,23)24)13-29-18-8-9-19(14(2)10-18)28-12-20(25)26/h4-10,15H,3,11-13H2,1-2H3,(H,25,26)
InChIKeyKSCZMOSACZKJJW-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.67
Rot. Bonds10

About 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid (PubChem CID 11418941) has the molecular formula C21H23F3O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid
PubChem CID11418941
Molecular FormulaC21H23F3O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C21H23F3O4S/c1-3-15(11-27-17-6-4-16(5-7-17)21(22,23)24)13-29-18-8-9-19(14(2)10-18)28-12-20(25)26/h4-10,15H,3,11-13H2,1-2H3,(H,25,26)
InChIKeyKSCZMOSACZKJJW-UHFFFAOYSA-N
XLogP5.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Seladelpar
CID 11236126
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023
Phenoxyacetic acid-ether, 9
CID 44143316
Phenoxyacetic acid-ether, 11
CID 44143318
2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-5-methoxy-2-methylphenoxy)acetic acid
CID 10174350
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-[4-[2-[(4-Chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11211156
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid (CID 11418941) is 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid is CCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid?
The InChIKey is KSCZMOSACZKJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O4S/c1-3-15(11-27-17-6-4-16(5-7-17)21(22,23)24)13-29-18-8-9-19(14(2)10-18)28-12-20(25)26/h4-10,15H,3,11-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid has a molecular weight of 428.47 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 11418941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).