2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C25H26F6O4 — CID 71616411

IUPAC2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCOC(c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C25H26F6O4/c1-12-8-14(9-13(2)20(12)35-23(3,4)22(32)33)17-11-18(17)21(34-5)16-7-6-15(24(26,27)28)10-19(16)25(29,30)31/h6-10,17-18,21H,11H2,1-5H3,(H,32,33)
InChIKeyVFJNNKRHTBUPGK-UHFFFAOYSA-N
MW504.47 g/mol
LogP7.07
Rot. Bonds7

About 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 71616411) has the molecular formula C25H26F6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID71616411
Molecular FormulaC25H26F6O4
Molecular Weight504.47 g/mol
Exact Mass504.17
IUPAC Name2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCOC(c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C25H26F6O4/c1-12-8-14(9-13(2)20(12)35-23(3,4)22(32)33)17-11-18(17)21(34-5)16-7-6-15(24(26,27)28)10-19(16)25(29,30)31/h6-10,17-18,21H,11H2,1-5H3,(H,32,33)
InChIKeyVFJNNKRHTBUPGK-UHFFFAOYSA-N
XLogP7.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 71616411) is 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is COC(c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is VFJNNKRHTBUPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6O4/c1-12-8-14(9-13(2)20(12)35-23(3,4)22(32)33)17-11-18(17)21(34-5)16-7-6-15(24(26,27)28)10-19(16)25(29,30)31/h6-10,17-18,21H,11H2,1-5H3,(H,32,33).
What are the key properties of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 504.47 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71616411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).