2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid

C21H25F3O4S — CID 162555244

IUPAC2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSC1(C)C=CC(OCC(=O)O)=CC1
InChIInChI=1S/C21H25F3O4S/c1-3-15(12-27-17-6-4-16(5-7-17)21(22,23)24)14-29-20(2)10-8-18(9-11-20)28-13-19(25)26/h4-10,15H,3,11-14H2,1-2H3,(H,25,26)
InChIKeyRVPAZNURFHFARF-UHFFFAOYSA-N
MW430.49 g/mol
LogP5.55
Rot. Bonds10

About 2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid

2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid (PubChem CID 162555244) has the molecular formula C21H25F3O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid
PubChem CID162555244
Molecular FormulaC21H25F3O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSC1(C)C=CC(OCC(=O)O)=CC1
InChIInChI=1S/C21H25F3O4S/c1-3-15(12-27-17-6-4-16(5-7-17)21(22,23)24)14-29-20(2)10-8-18(9-11-20)28-13-19(25)26/h4-10,15H,3,11-14H2,1-2H3,(H,25,26)
InChIKeyRVPAZNURFHFARF-UHFFFAOYSA-N
XLogP5.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid with MolForge

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Related Compounds

2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid
CID 11453276
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
CID 159280522
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736
1-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)phenoxy]ethanol
CID 117240158
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid
CID 11213332
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
CID 59001989
2-[4-(2-ethylbutyl)phenoxy]acetic acid
CID 70838941
2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid
CID 178136983

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid (CID 162555244) is 2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid is CCC(COc1ccc(C(F)(F)F)cc1)CSC1(C)C=CC(OCC(=O)O)=CC1.
What is the InChIKey of 2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid?
The InChIKey is RVPAZNURFHFARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3O4S/c1-3-15(12-27-17-6-4-16(5-7-17)21(22,23)24)14-29-20(2)10-8-18(9-11-20)28-13-19(25)26/h4-10,15H,3,11-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid?
2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid has a molecular weight of 430.49 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]cyclohexa-1,5-dien-1-yl]oxyacetic acid is sourced from PubChem (CID 162555244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).