2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one

C22H26F3NO6 — CID 11190326

IUPAC2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one
SMILESO=c1cc(COC2CCCCO2)occ1OCCCCCOc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H26F3NO6/c23-22(24,25)16-7-8-20(26-13-16)29-10-4-1-3-9-28-19-15-31-17(12-18(19)27)14-32-21-6-2-5-11-30-21/h7-8,12-13,15,21H,1-6,9-11,14H2
InChIKeyQGDINGHTQSXITG-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.72
Rot. Bonds11

About 2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one

2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one (PubChem CID 11190326) has the molecular formula C22H26F3NO6 and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one.

Molecular Properties

Compound Name2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one
PubChem CID11190326
Molecular FormulaC22H26F3NO6
Molecular Weight457.45 g/mol
Exact Mass457.17
IUPAC Name2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one
SMILESO=c1cc(COC2CCCCO2)occ1OCCCCCOc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H26F3NO6/c23-22(24,25)16-7-8-20(26-13-16)29-10-4-1-3-9-28-19-15-31-17(12-18(19)27)14-32-21-6-2-5-11-30-21/h7-8,12-13,15,21H,1-6,9-11,14H2
InChIKeyQGDINGHTQSXITG-UHFFFAOYSA-N
XLogP4.72
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one 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-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one?
The IUPAC name of 2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one (CID 11190326) is 2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one.
What is the SMILES notation for 2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one?
The canonical SMILES for 2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one is O=c1cc(COC2CCCCO2)occ1OCCCCCOc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one?
The InChIKey is QGDINGHTQSXITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO6/c23-22(24,25)16-7-8-20(26-13-16)29-10-4-1-3-9-28-19-15-31-17(12-18(19)27)14-32-21-6-2-5-11-30-21/h7-8,12-13,15,21H,1-6,9-11,14H2.
What are the key properties of 2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one?
2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one has a molecular weight of 457.45 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one is sourced from PubChem (CID 11190326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).