1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol

C22H17ClF3NO2 — CID 75104196

IUPAC1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol
SMILESOC(C=Cc1cccc(C(F)(F)F)c1)(COc1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C22H17ClF3NO2/c23-19-6-8-20(9-7-19)29-15-21(28,18-5-2-12-27-14-18)11-10-16-3-1-4-17(13-16)22(24,25)26/h1-14,28H,15H2
InChIKeyVBOZBEDLJPPWGX-UHFFFAOYSA-N
MW419.83 g/mol
LogP5.73
Rot. Bonds6

About 1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol

1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol (PubChem CID 75104196) has the molecular formula C22H17ClF3NO2 and a molecular weight of 419.83 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol
PubChem CID75104196
Molecular FormulaC22H17ClF3NO2
Molecular Weight419.83 g/mol
Exact Mass419.09
IUPAC Name1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol
SMILESOC(C=Cc1cccc(C(F)(F)F)c1)(COc1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C22H17ClF3NO2/c23-19-6-8-20(9-7-19)29-15-21(28,18-5-2-12-27-14-18)11-10-16-3-1-4-17(13-16)22(24,25)26/h1-14,28H,15H2
InChIKeyVBOZBEDLJPPWGX-UHFFFAOYSA-N
XLogP5.73
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.83
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol (CID 75104196) is 1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol is OC(C=Cc1cccc(C(F)(F)F)c1)(COc1ccc(Cl)cc1)c1cccnc1.
What is the InChIKey of 1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol?
The InChIKey is VBOZBEDLJPPWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3NO2/c23-19-6-8-20(9-7-19)29-15-21(28,18-5-2-12-27-14-18)11-10-16-3-1-4-17(13-16)22(24,25)26/h1-14,28H,15H2.
What are the key properties of 1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol?
1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol has a molecular weight of 419.83 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-2-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol is sourced from PubChem (CID 75104196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).