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

C19H24F3NO5 — CID 87570597

IUPAC2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESCC(=NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H24F3NO5/c1-13(15-6-8-16(9-7-15)19(20,21)22)23-28-10-4-3-5-14-11-26-18(2,17(24)25)27-12-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,24,25)
InChIKeyPGCXLYZFODHSAR-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.08
Rot. Bonds8

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

2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 87570597) has the molecular formula C19H24F3NO5 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID87570597
Molecular FormulaC19H24F3NO5
Molecular Weight403.40 g/mol
Exact Mass403.16
IUPAC Name2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESCC(=NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H24F3NO5/c1-13(15-6-8-16(9-7-15)19(20,21)22)23-28-10-4-3-5-14-11-26-18(2,17(24)25)27-12-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,24,25)
InChIKeyPGCXLYZFODHSAR-UHFFFAOYSA-N
XLogP4.08
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.08
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-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 87570597) is 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is CC(=NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is PGCXLYZFODHSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO5/c1-13(15-6-8-16(9-7-15)19(20,21)22)23-28-10-4-3-5-14-11-26-18(2,17(24)25)27-12-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,24,25).
What are the key properties of 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 403.40 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 87570597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).