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

C21H14ClF3O3 — CID 59803462

IUPAC2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2cccc(-c3ccc(C(F)(F)F)cc3Cl)c2)c1
InChIInChI=1S/C21H14ClF3O3/c22-19-12-15(21(23,24)25)7-8-18(19)14-4-2-6-17(11-14)28-16-5-1-3-13(9-16)10-20(26)27/h1-9,11-12H,10H2,(H,26,27)
InChIKeyFOJMJPBWJXKYHP-UHFFFAOYSA-N
MW406.79 g/mol
LogP6.45
Rot. Bonds5

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

2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid (PubChem CID 59803462) has the molecular formula C21H14ClF3O3 and a molecular weight of 406.79 g/mol. Its IUPAC name is 2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
PubChem CID59803462
Molecular FormulaC21H14ClF3O3
Molecular Weight406.79 g/mol
Exact Mass406.06
IUPAC Name2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2cccc(-c3ccc(C(F)(F)F)cc3Cl)c2)c1
InChIInChI=1S/C21H14ClF3O3/c22-19-12-15(21(23,24)25)7-8-18(19)14-4-2-6-17(11-14)28-16-5-1-3-13(9-16)10-20(26)27/h1-9,11-12H,10H2,(H,26,27)
InChIKeyFOJMJPBWJXKYHP-UHFFFAOYSA-N
XLogP6.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.79
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[3-(2,4-difluorophenyl)phenoxy]phenyl]acetic acid
CID 59803406
2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid
CID 59803449
2-[3-chloro-4-(3-methoxyphenyl)phenyl]acetic acid
CID 176516046
2-[3-(2-chloro-4-fluorophenyl)phenyl]acetic acid
CID 155508313
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
2-[3-ethoxy-5-[3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820537
2-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369386
[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 13090688
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118342919
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2-[3-ethoxy-5-[3-[2-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820289
2-[3-[2-[3-(carboxymethyl)phenyl]phenyl]phenyl]acetic acid
CID 118456825

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid (CID 59803462) is 2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid is O=C(O)Cc1cccc(Oc2cccc(-c3ccc(C(F)(F)F)cc3Cl)c2)c1.
What is the InChIKey of 2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid?
The InChIKey is FOJMJPBWJXKYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3O3/c22-19-12-15(21(23,24)25)7-8-18(19)14-4-2-6-17(11-14)28-16-5-1-3-13(9-16)10-20(26)27/h1-9,11-12H,10H2,(H,26,27).
What are the key properties of 2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid?
2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid has a molecular weight of 406.79 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 59803462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).