4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid

C24H27F3O5 — CID 24742781

IUPAC4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid
SMILESCc1cc(CCC(=O)c2ccc(OC(F)(F)F)cc2)cc(C)c1OCCC(C)(C)C(=O)O
InChIInChI=1S/C24H27F3O5/c1-15-13-17(14-16(2)21(15)31-12-11-23(3,4)22(29)30)5-10-20(28)18-6-8-19(9-7-18)32-24(25,26)27/h6-9,13-14H,5,10-12H2,1-4H3,(H,29,30)
InChIKeyLUVXSAKVSSYDST-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.90
Rot. Bonds10

About 4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid

4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid (PubChem CID 24742781) has the molecular formula C24H27F3O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid
PubChem CID24742781
Molecular FormulaC24H27F3O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid
SMILESCc1cc(CCC(=O)c2ccc(OC(F)(F)F)cc2)cc(C)c1OCCC(C)(C)C(=O)O
InChIInChI=1S/C24H27F3O5/c1-15-13-17(14-16(2)21(15)31-12-11-23(3,4)22(29)30)5-10-20(28)18-6-8-19(9-7-18)32-24(25,26)27/h6-9,13-14H,5,10-12H2,1-4H3,(H,29,30)
InChIKeyLUVXSAKVSSYDST-UHFFFAOYSA-N
XLogP5.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid (CID 24742781) is 4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid is Cc1cc(CCC(=O)c2ccc(OC(F)(F)F)cc2)cc(C)c1OCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid?
The InChIKey is LUVXSAKVSSYDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O5/c1-15-13-17(14-16(2)21(15)31-12-11-23(3,4)22(29)30)5-10-20(28)18-6-8-19(9-7-18)32-24(25,26)27/h6-9,13-14H,5,10-12H2,1-4H3,(H,29,30).
What are the key properties of 4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid?
4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid has a molecular weight of 452.47 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenoxy]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 24742781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).