2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid

C24H20F4O4S — CID 25059730

IUPAC2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1F)C(=O)O
InChIInChI=1S/C24H20F4O4S/c1-23(2,22(30)31)32-19-10-4-14(13-17(19)25)3-9-18(29)21-12-11-20(33-21)15-5-7-16(8-6-15)24(26,27)28/h4-8,10-13H,3,9H2,1-2H3,(H,30,31)
InChIKeyJCDBUKZZHPIWOY-UHFFFAOYSA-N
MW480.48 g/mol
LogP6.63
Rot. Bonds8

About 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid

2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 25059730) has the molecular formula C24H20F4O4S and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid
PubChem CID25059730
Molecular FormulaC24H20F4O4S
Molecular Weight480.48 g/mol
Exact Mass480.10
IUPAC Name2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1F)C(=O)O
InChIInChI=1S/C24H20F4O4S/c1-23(2,22(30)31)32-19-10-4-14(13-17(19)25)3-9-18(29)21-12-11-20(33-21)15-5-7-16(8-6-15)24(26,27)28/h4-8,10-13H,3,9H2,1-2H3,(H,30,31)
InChIKeyJCDBUKZZHPIWOY-UHFFFAOYSA-N
XLogP6.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoate
CID 142782593
2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid
CID 59180321
tert-butyl 2-methyl-2-[4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]propanoate
CID 59180294
tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate
CID 25059984
2-[3-chloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoic acid
CID 68899531
2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid
CID 90938710
1-(3-fluoro-4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 53415618
2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 67417787
2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 163786292
2-methyl-2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-yloxy]phenoxy]propanoic acid
CID 10278247
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
CID 69346249
2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 69077731

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid (CID 25059730) is 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1F)C(=O)O.
What is the InChIKey of 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is JCDBUKZZHPIWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4O4S/c1-23(2,22(30)31)32-19-10-4-14(13-17(19)25)3-9-18(29)21-12-11-20(33-21)15-5-7-16(8-6-15)24(26,27)28/h4-8,10-13H,3,9H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid?
2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 480.48 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 25059730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).