2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine

C25H30F3NO3 — CID 163544356

IUPAC2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine
SMILESC=CCOc1c(C)c(C)nc(COC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C25H30F3NO3/c1-5-14-30-24-16(2)18(4)29-23(17(24)3)15-31-21-10-6-19(7-11-21)20-8-12-22(13-9-20)32-25(26,27)28/h5,8-9,12-13,19,21H,1,6-7,10-11,14-15H2,2-4H3
InChIKeyFDTGCIFXTWNGQA-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.71
Rot. Bonds8

About 2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine

2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine (PubChem CID 163544356) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine.

Molecular Properties

Compound Name2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine
PubChem CID163544356
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Name2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine
SMILESC=CCOc1c(C)c(C)nc(COC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C25H30F3NO3/c1-5-14-30-24-16(2)18(4)29-23(17(24)3)15-31-21-10-6-19(7-11-21)20-8-12-22(13-9-20)32-25(26,27)28/h5,8-9,12-13,19,21H,1,6-7,10-11,14-15H2,2-4H3
InChIKeyFDTGCIFXTWNGQA-UHFFFAOYSA-N
XLogP6.71
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine?
The IUPAC name of 2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine (CID 163544356) is 2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine.
What is the SMILES notation for 2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine?
The canonical SMILES for 2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine is C=CCOc1c(C)c(C)nc(COC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)c1C.
What is the InChIKey of 2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine?
The InChIKey is FDTGCIFXTWNGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-5-14-30-24-16(2)18(4)29-23(17(24)3)15-31-21-10-6-19(7-11-21)20-8-12-22(13-9-20)32-25(26,27)28/h5,8-9,12-13,19,21H,1,6-7,10-11,14-15H2,2-4H3.
What are the key properties of 2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine?
2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine has a molecular weight of 449.51 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-4-prop-2-enoxy-6-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]pyridine is sourced from PubChem (CID 163544356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).