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

C18H23ClFNO5 — CID 91069795

IUPAC5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H23ClFNO5/c1-12(14-6-7-16(20)15(19)9-14)21-26-8-4-3-5-13-10-24-18(2,17(22)23)25-11-13/h6-7,9,13,21H,1,3-5,8,10-11H2,2H3,(H,22,23)
InChIKeyZTSDTPFOMWVHOX-UHFFFAOYSA-N
MW387.84 g/mol
LogP3.61
Rot. Bonds9

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

5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 91069795) has the molecular formula C18H23ClFNO5 and a molecular weight of 387.84 g/mol. Its IUPAC name is 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID91069795
Molecular FormulaC18H23ClFNO5
Molecular Weight387.84 g/mol
Exact Mass387.12
IUPAC Name5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H23ClFNO5/c1-12(14-6-7-16(20)15(19)9-14)21-26-8-4-3-5-13-10-24-18(2,17(22)23)25-11-13/h6-7,9,13,21H,1,3-5,8,10-11H2,2H3,(H,22,23)
InChIKeyZTSDTPFOMWVHOX-UHFFFAOYSA-N
XLogP3.61
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[1-(4-Fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 91085551
Methyl 5-[4-[1-(4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91230060
2-Methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 91352381
Methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91448884
Methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
CID 90714296
2-Methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90798568
Methyl 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 90960364
5-[4-[1-(4-Chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 91008138
2-Methyl-5-[4-[1-(4-methylphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 91152895
2-Methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 91273940
5-[4-[1-(4-Ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 91353096
2-Methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 91369331

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 91069795) is 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is C=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is ZTSDTPFOMWVHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFNO5/c1-12(14-6-7-16(20)15(19)9-14)21-26-8-4-3-5-13-10-24-18(2,17(22)23)25-11-13/h6-7,9,13,21H,1,3-5,8,10-11H2,2H3,(H,22,23).
What are the key properties of 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 387.84 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 91069795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).