2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C25H29F3O5 — CID 142781260

IUPAC2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCc1cc(OCC(F)(F)F)ccc1C(=O)CCc1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C25H29F3O5/c1-6-18-13-19(32-14-25(26,27)28)8-9-20(18)21(29)10-7-17-11-15(2)22(16(3)12-17)33-24(4,5)23(30)31/h8-9,11-13H,6-7,10,14H2,1-5H3,(H,30,31)
InChIKeyHSIRSFVDOBCGHM-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.86
Rot. Bonds10

About 2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 142781260) has the molecular formula C25H29F3O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID142781260
Molecular FormulaC25H29F3O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCc1cc(OCC(F)(F)F)ccc1C(=O)CCc1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C25H29F3O5/c1-6-18-13-19(32-14-25(26,27)28)8-9-20(18)21(29)10-7-17-11-15(2)22(16(3)12-17)33-24(4,5)23(30)31/h8-9,11-13H,6-7,10,14H2,1-5H3,(H,30,31)
InChIKeyHSIRSFVDOBCGHM-UHFFFAOYSA-N
XLogP5.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 142781260) is 2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CCc1cc(OCC(F)(F)F)ccc1C(=O)CCc1cc(C)c(OC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is HSIRSFVDOBCGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O5/c1-6-18-13-19(32-14-25(26,27)28)8-9-20(18)21(29)10-7-17-11-15(2)22(16(3)12-17)33-24(4,5)23(30)31/h8-9,11-13H,6-7,10,14H2,1-5H3,(H,30,31).
What are the key properties of 2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 466.50 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142781260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).