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

C25H19F6O5- — CID 22761074

IUPAC2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate
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)/p-1
InChIKeyJXVWYJOHAOJFJM-UHFFFAOYSA-M
MW513.41 g/mol
LogP5.44
Rot. Bonds9

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

2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate (PubChem CID 22761074) has the molecular formula C25H19F6O5- and a molecular weight of 513.41 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate
PubChem CID22761074
Molecular FormulaC25H19F6O5-
Molecular Weight513.41 g/mol
Exact Mass513.11
IUPAC Name2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate
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)/p-1
InChIKeyJXVWYJOHAOJFJM-UHFFFAOYSA-M
XLogP5.44
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid
CID 22761075
2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid
CID 70618224
1-pentan-2-yloxy-3-(trifluoromethyl)benzene
CID 54046925
2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetic acid
CID 70618231
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 59713024
CID 87618291
CID 87618291
N-propan-2-yl-2-[3-(trifluoromethyl)phenoxy]propan-1-amine
CID 62456493
2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 70629579
2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761125
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149
2-(4-iodophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 70937420

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate?
The IUPAC name of 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate (CID 22761074) is 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate?
The canonical SMILES for 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate 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]acetate?
The InChIKey is JXVWYJOHAOJFJM-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate?
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate has a molecular weight of 513.41 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate is sourced from PubChem (CID 22761074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).