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

C40H28F6N2O6 — CID 87884879

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.FC(F)(F)c1ccc(Oc2ccc3c(c2)OC=C(C2=CC=CCC2)O3)nc1
InChIInChI=1S/2C20H14F3NO3/c2*21-20(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/h2*1-2,4,6-12H,3,5H2
InChIKeyRKVOFKFNQFNQHI-UHFFFAOYSA-N
MW746.66 g/mol
LogP11.56
Rot. Bonds6

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 87884879) has the molecular formula C40H28F6N2O6 and a molecular weight of 746.66 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 CID87884879
Molecular FormulaC40H28F6N2O6
Molecular Weight746.66 g/mol
Exact Mass746.19
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.FC(F)(F)c1ccc(Oc2ccc3c(c2)OC=C(C2=CC=CCC2)O3)nc1
InChIInChI=1S/2C20H14F3NO3/c2*21-20(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/h2*1-2,4,6-12H,3,5H2
InChIKeyRKVOFKFNQFNQHI-UHFFFAOYSA-N
XLogP11.56
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.66
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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 87884879) 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.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 RKVOFKFNQFNQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H14F3NO3/c2*21-20(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/h2*1-2,4,6-12H,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 746.66 g/mol, XLogP of 11.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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 87884879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).