2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid

C24H21F3O5S — CID 143425273

IUPAC2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid
SMILESCCCOc1cc(CC(=O)O)cc(Sc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C24H21F3O5S/c1-2-11-30-20-12-16(14-23(28)29)13-22(15-20)33-21-9-7-18(8-10-21)31-17-3-5-19(6-4-17)32-24(25,26)27/h3-10,12-13,15H,2,11,14H2,1H3,(H,28,29)
InChIKeyGIQYBOLLRHWTGY-UHFFFAOYSA-N
MW478.49 g/mol
LogP6.94
Rot. Bonds10

About 2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid

2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid (PubChem CID 143425273) has the molecular formula C24H21F3O5S and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid
PubChem CID143425273
Molecular FormulaC24H21F3O5S
Molecular Weight478.49 g/mol
Exact Mass478.11
IUPAC Name2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid
SMILESCCCOc1cc(CC(=O)O)cc(Sc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C24H21F3O5S/c1-2-11-30-20-12-16(14-23(28)29)13-22(15-20)33-21-9-7-18(8-10-21)31-17-3-5-19(6-4-17)32-24(25,26)27/h3-10,12-13,15H,2,11,14H2,1H3,(H,28,29)
InChIKeyGIQYBOLLRHWTGY-UHFFFAOYSA-N
XLogP6.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid
CID 59820545
2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid
CID 25062184
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
CID 70507795
methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate
CID 11142882
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
2-[3-[4-(4-imidazol-1-ylphenoxy)phenyl]sulfonyl-5-propoxyphenyl]acetic acid
CID 59820490
2-[5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 170997237
2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid
CID 59820366
2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid
CID 59820376
2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetic acid
CID 170999024

Frequently Asked Questions

What is the IUPAC name of 2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid (CID 143425273) is 2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid is CCCOc1cc(CC(=O)O)cc(Sc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid?
The InChIKey is GIQYBOLLRHWTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O5S/c1-2-11-30-20-12-16(14-23(28)29)13-22(15-20)33-21-9-7-18(8-10-21)31-17-3-5-19(6-4-17)32-24(25,26)27/h3-10,12-13,15H,2,11,14H2,1H3,(H,28,29).
What are the key properties of 2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid?
2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid has a molecular weight of 478.49 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 143425273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).