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

C18H24FNO5 — CID 87570621

IUPAC5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCC(=NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO5/c1-13(15-6-8-16(19)9-7-15)20-25-10-4-3-5-14-11-23-18(2,17(21)22)24-12-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,22)
InChIKeyLCISKWMJTZYNNL-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.20
Rot. Bonds8

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

5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 87570621) has the molecular formula C18H24FNO5 and a molecular weight of 353.39 g/mol. Its IUPAC name is 5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID87570621
Molecular FormulaC18H24FNO5
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCC(=NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO5/c1-13(15-6-8-16(19)9-7-15)20-25-10-4-3-5-14-11-23-18(2,17(21)22)24-12-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,22)
InChIKeyLCISKWMJTZYNNL-UHFFFAOYSA-N
XLogP3.20
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.20
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 5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 87570621) is 5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is CC(=NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(F)cc1.
What is the InChIKey of 5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is LCISKWMJTZYNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO5/c1-13(15-6-8-16(19)9-7-15)20-25-10-4-3-5-14-11-23-18(2,17(21)22)24-12-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,22).
What are the key properties of 5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 353.39 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 87570621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).