2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid

C22H17F3O5 — CID 25062184

IUPAC2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid
SMILESCOc1cc(CC(=O)O)cc(Oc2cccc(-c3ccc(OC(F)(F)F)cc3)c2)c1
InChIInChI=1S/C22H17F3O5/c1-28-19-9-14(11-21(26)27)10-20(13-19)29-18-4-2-3-16(12-18)15-5-7-17(8-6-15)30-22(23,24)25/h2-10,12-13H,11H2,1H3,(H,26,27)
InChIKeyVCQSPZGPQKJESS-UHFFFAOYSA-N
MW418.37 g/mol
LogP5.68
Rot. Bonds7

About 2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid

2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid (PubChem CID 25062184) has the molecular formula C22H17F3O5 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid
PubChem CID25062184
Molecular FormulaC22H17F3O5
Molecular Weight418.37 g/mol
Exact Mass418.10
IUPAC Name2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid
SMILESCOc1cc(CC(=O)O)cc(Oc2cccc(-c3ccc(OC(F)(F)F)cc3)c2)c1
InChIInChI=1S/C22H17F3O5/c1-28-19-9-14(11-21(26)27)10-20(13-19)29-18-4-2-3-16(12-18)15-5-7-17(8-6-15)30-22(23,24)25/h2-10,12-13H,11H2,1H3,(H,26,27)
InChIKeyVCQSPZGPQKJESS-UHFFFAOYSA-N
XLogP5.68
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid
CID 59803449
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-[3-ethoxy-5-[3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820537
2-[3-(cyclopropylmethoxy)-5-[3-(4-ethoxyphenyl)phenoxy]phenyl]acetic acid
CID 59820336
2-[3-fluoro-5-(3-methoxyphenyl)phenyl]acetic acid
CID 165436057
2-[3-[3-(6-methoxy-3-pyridinyl)phenoxy]phenyl]acetic acid
CID 59803473
2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
CID 23122342
2-[3-ethoxy-5-[3-[2-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820289
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
2-[2-fluoro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 133089276
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 119017945

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid (CID 25062184) is 2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid is COc1cc(CC(=O)O)cc(Oc2cccc(-c3ccc(OC(F)(F)F)cc3)c2)c1.
What is the InChIKey of 2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid?
The InChIKey is VCQSPZGPQKJESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O5/c1-28-19-9-14(11-21(26)27)10-20(13-19)29-18-4-2-3-16(12-18)15-5-7-17(8-6-15)30-22(23,24)25/h2-10,12-13H,11H2,1H3,(H,26,27).
What are the key properties of 2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid?
2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid has a molecular weight of 418.37 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 25062184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).