3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid

C23H17F3O4 — CID 68669942

IUPAC3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc(OCC=Cc3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C23H17F3O4/c24-23(25,26)18-11-9-16(10-12-18)4-3-13-29-19-6-2-8-21(15-19)30-20-7-1-5-17(14-20)22(27)28/h1-12,14-15H,13H2,(H,27,28)
InChIKeyICOHVPVEQKEYDB-UHFFFAOYSA-N
MW414.38 g/mol
LogP6.29
Rot. Bonds7

About 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid

3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (PubChem CID 68669942) has the molecular formula C23H17F3O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
PubChem CID68669942
Molecular FormulaC23H17F3O4
Molecular Weight414.38 g/mol
Exact Mass414.11
IUPAC Name3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc(OCC=Cc3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C23H17F3O4/c24-23(25,26)18-11-9-16(10-12-18)4-3-13-29-19-6-2-8-21(15-19)30-20-7-1-5-17(14-20)22(27)28/h1-12,14-15H,13H2,(H,27,28)
InChIKeyICOHVPVEQKEYDB-UHFFFAOYSA-N
XLogP6.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The IUPAC name of 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (CID 68669942) is 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.
What is the SMILES notation for 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The canonical SMILES for 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is O=C(O)c1cccc(Oc2cccc(OCC=Cc3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The InChIKey is ICOHVPVEQKEYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O4/c24-23(25,26)18-11-9-16(10-12-18)4-3-13-29-19-6-2-8-21(15-19)30-20-7-1-5-17(14-20)22(27)28/h1-12,14-15H,13H2,(H,27,28).
What are the key properties of 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid has a molecular weight of 414.38 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is sourced from PubChem (CID 68669942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).