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

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

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Related Compounds

2-[2-bromo-4-[2-[methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]phenoxy]-2-methylpropanoic acid
CID 71616412
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 71616411
(2R)-2-ethoxy-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 97052403
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoic acid
CID 145439775
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
(1S)-1-[(1S,2R)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanol
CID 124747303
2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 171612791
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
cis-(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 51888095
bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 67253887
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974

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).