2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid

C25H20F6O5 — CID 22761075

IUPAC2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid
SMILESCC(COc1ccc(C(Oc2cccc(C(F)(F)F)c2)C(=O)O)cc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F6O5/c1-15(35-20-11-7-17(8-12-20)24(26,27)28)14-34-19-9-5-16(6-10-19)22(23(32)33)36-21-4-2-3-18(13-21)25(29,30)31/h2-13,15,22H,14H2,1H3,(H,32,33)
InChIKeyJXVWYJOHAOJFJM-UHFFFAOYSA-N
MW514.42 g/mol
LogP6.78
Rot. Bonds9

About 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid

2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid (PubChem CID 22761075) has the molecular formula C25H20F6O5 and a molecular weight of 514.42 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid
PubChem CID22761075
Molecular FormulaC25H20F6O5
Molecular Weight514.42 g/mol
Exact Mass514.12
IUPAC Name2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid
SMILESCC(COc1ccc(C(Oc2cccc(C(F)(F)F)c2)C(=O)O)cc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F6O5/c1-15(35-20-11-7-17(8-12-20)24(26,27)28)14-34-19-9-5-16(6-10-19)22(23(32)33)36-21-4-2-3-18(13-21)25(29,30)31/h2-13,15,22H,14H2,1H3,(H,32,33)
InChIKeyJXVWYJOHAOJFJM-UHFFFAOYSA-N
XLogP6.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate
CID 22761074
2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid
CID 70618224
2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetic acid
CID 70618231
CID 87618291
CID 87618291
2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761125
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 70629579
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid
CID 142194124
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 59713024
2-[3-(trifluoromethyl)phenoxy]pentan-3-one
CID 64868237

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid (CID 22761075) is 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid is CC(COc1ccc(C(Oc2cccc(C(F)(F)F)c2)C(=O)O)cc1)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid?
The InChIKey is JXVWYJOHAOJFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6O5/c1-15(35-20-11-7-17(8-12-20)24(26,27)28)14-34-19-9-5-16(6-10-19)22(23(32)33)36-21-4-2-3-18(13-21)25(29,30)31/h2-13,15,22H,14H2,1H3,(H,32,33).
What are the key properties of 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid?
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid has a molecular weight of 514.42 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid is sourced from PubChem (CID 22761075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).