6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine

C22H22F3NO3 — CID 89463743

IUPAC6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine
SMILESCc1nc(Oc2cccc(C=C3CCC4(CC3)OCCO4)c2)ccc1C(F)(F)F
InChIInChI=1S/C22H22F3NO3/c1-15-19(22(23,24)25)5-6-20(26-15)29-18-4-2-3-17(14-18)13-16-7-9-21(10-8-16)27-11-12-28-21/h2-6,13-14H,7-12H2,1H3
InChIKeyMBPKSYLPQDOUMM-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.90
Rot. Bonds3

About 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine

6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine (PubChem CID 89463743) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine
PubChem CID89463743
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine
SMILESCc1nc(Oc2cccc(C=C3CCC4(CC3)OCCO4)c2)ccc1C(F)(F)F
InChIInChI=1S/C22H22F3NO3/c1-15-19(22(23,24)25)5-6-20(26-15)29-18-4-2-3-17(14-18)13-16-7-9-21(10-8-16)27-11-12-28-21/h2-6,13-14H,7-12H2,1H3
InChIKeyMBPKSYLPQDOUMM-UHFFFAOYSA-N
XLogP5.90
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine?
The IUPAC name of 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine (CID 89463743) is 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine?
The canonical SMILES for 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine is Cc1nc(Oc2cccc(C=C3CCC4(CC3)OCCO4)c2)ccc1C(F)(F)F.
What is the InChIKey of 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine?
The InChIKey is MBPKSYLPQDOUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-15-19(22(23,24)25)5-6-20(26-15)29-18-4-2-3-17(14-18)13-16-7-9-21(10-8-16)27-11-12-28-21/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine?
6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine has a molecular weight of 405.42 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)phenoxy]-2-methyl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 89463743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).