2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid

C22H16F3NO4 — CID 23122279

IUPAC2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1cccc(OC/C=C/c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C22H16F3NO4/c23-22(24,25)20-11-10-15(14-26-20)5-4-12-29-16-6-3-7-17(13-16)30-19-9-2-1-8-18(19)21(27)28/h1-11,13-14H,12H2,(H,27,28)/b5-4+
InChIKeyOWGYWHTXMBCHBT-SNAWJCMRSA-N
MW415.37 g/mol
LogP5.68
Rot. Bonds7

About 2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid

2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid (PubChem CID 23122279) has the molecular formula C22H16F3NO4 and a molecular weight of 415.37 g/mol. Its IUPAC name is 2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid
PubChem CID23122279
Molecular FormulaC22H16F3NO4
Molecular Weight415.37 g/mol
Exact Mass415.10
IUPAC Name2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1cccc(OC/C=C/c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C22H16F3NO4/c23-22(24,25)20-11-10-15(14-26-20)5-4-12-29-16-6-3-7-17(13-16)30-19-9-2-1-8-18(19)21(27)28/h1-11,13-14H,12H2,(H,27,28)/b5-4+
InChIKeyOWGYWHTXMBCHBT-SNAWJCMRSA-N
XLogP5.68
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid?
The IUPAC name of 2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid (CID 23122279) is 2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid.
What is the SMILES notation for 2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid?
The canonical SMILES for 2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid is O=C(O)c1ccccc1Oc1cccc(OC/C=C/c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid?
The InChIKey is OWGYWHTXMBCHBT-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H16F3NO4/c23-22(24,25)20-11-10-15(14-26-20)5-4-12-29-16-6-3-7-17(13-16)30-19-9-2-1-8-18(19)21(27)28/h1-11,13-14H,12H2,(H,27,28)/b5-4+.
What are the key properties of 2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid?
2-[3-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid has a molecular weight of 415.37 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-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid is sourced from PubChem (CID 23122279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).