2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

C20H26F3NO5 — CID 173109706

IUPAC2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESCC(=NOCCCCC1COC(C)(C(=O)O)OC1C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO5/c1-13(15-7-9-17(10-8-15)20(21,22)23)24-28-11-5-4-6-16-12-27-19(3,18(25)26)29-14(16)2/h7-10,14,16H,4-6,11-12H2,1-3H3,(H,25,26)
InChIKeyBKAIHWIMARPIBU-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.47
Rot. Bonds8

About 2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 173109706) has the molecular formula C20H26F3NO5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID173109706
Molecular FormulaC20H26F3NO5
Molecular Weight417.42 g/mol
Exact Mass417.18
IUPAC Name2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESCC(=NOCCCCC1COC(C)(C(=O)O)OC1C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO5/c1-13(15-7-9-17(10-8-15)20(21,22)23)24-28-11-5-4-6-16-12-27-19(3,18(25)26)29-14(16)2/h7-10,14,16H,4-6,11-12H2,1-3H3,(H,25,26)
InChIKeyBKAIHWIMARPIBU-UHFFFAOYSA-N
XLogP4.47
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 173109706) is 2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is CC(=NOCCCCC1COC(C)(C(=O)O)OC1C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is BKAIHWIMARPIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO5/c1-13(15-7-9-17(10-8-15)20(21,22)23)24-28-11-5-4-6-16-12-27-19(3,18(25)26)29-14(16)2/h7-10,14,16H,4-6,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 417.42 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 173109706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).