2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine

C20H14F3NO3 — CID 69254880

IUPAC2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(Oc2ccc3c(c2)OC=C(C2=CC=CCC2)O3)nc1
InChIInChI=1S/C20H14F3NO3/c21-20(22,23)14-6-9-19(24-11-14)26-15-7-8-16-17(10-15)25-12-18(27-16)13-4-2-1-3-5-13/h1-2,4,6-12H,3,5H2
InChIKeyMRODCOCTUDLDMX-UHFFFAOYSA-N
MW373.33 g/mol
LogP5.78
Rot. Bonds3

About 2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine

2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine (PubChem CID 69254880) has the molecular formula C20H14F3NO3 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine
PubChem CID69254880
Molecular FormulaC20H14F3NO3
Molecular Weight373.33 g/mol
Exact Mass373.09
IUPAC Name2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(Oc2ccc3c(c2)OC=C(C2=CC=CCC2)O3)nc1
InChIInChI=1S/C20H14F3NO3/c21-20(22,23)14-6-9-19(24-11-14)26-15-7-8-16-17(10-15)25-12-18(27-16)13-4-2-1-3-5-13/h1-2,4,6-12H,3,5H2
InChIKeyMRODCOCTUDLDMX-UHFFFAOYSA-N
XLogP5.78
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.33
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine (CID 69254880) is 2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(Oc2ccc3c(c2)OC=C(C2=CC=CCC2)O3)nc1.
What is the InChIKey of 2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine?
The InChIKey is MRODCOCTUDLDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO3/c21-20(22,23)14-6-9-19(24-11-14)26-15-7-8-16-17(10-15)25-12-18(27-16)13-4-2-1-3-5-13/h1-2,4,6-12H,3,5H2.
What are the key properties of 2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine?
2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine has a molecular weight of 373.33 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 69254880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).