2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C25H29F3O5 — CID 71616294

IUPAC2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCOC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C25H29F3O5/c1-6-31-22(16-7-9-18(10-8-16)32-25(26,27)28)20-13-19(20)17-11-14(2)21(15(3)12-17)33-24(4,5)23(29)30/h7-12,19-20,22H,6,13H2,1-5H3,(H,29,30)
InChIKeyKTDZYEPKUCRGMP-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.33
Rot. Bonds9

About 2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 71616294) has the molecular formula C25H29F3O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID71616294
Molecular FormulaC25H29F3O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCOC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C25H29F3O5/c1-6-31-22(16-7-9-18(10-8-16)32-25(26,27)28)20-13-19(20)17-11-14(2)21(15(3)12-17)33-24(4,5)23(29)30/h7-12,19-20,22H,6,13H2,1-5H3,(H,29,30)
InChIKeyKTDZYEPKUCRGMP-UHFFFAOYSA-N
XLogP6.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 71616294) is 2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CCOC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is KTDZYEPKUCRGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O5/c1-6-31-22(16-7-9-18(10-8-16)32-25(26,27)28)20-13-19(20)17-11-14(2)21(15(3)12-17)33-24(4,5)23(29)30/h7-12,19-20,22H,6,13H2,1-5H3,(H,29,30).
What are the key properties of 2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 466.50 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71616294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).