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

C18H24ClNO5 — CID 91008138

IUPAC5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO5/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/h6-9,14,20H,1,3-5,10-12H2,2H3,(H,21,22)
InChIKeyDYPUFTIMNRCSAJ-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.47
Rot. Bonds9

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

5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 91008138) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID91008138
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Name5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO5/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/h6-9,14,20H,1,3-5,10-12H2,2H3,(H,21,22)
InChIKeyDYPUFTIMNRCSAJ-UHFFFAOYSA-N
XLogP3.47
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.47
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-(3-Chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 91069795
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
2-Methyl-5-[4-[1-(4-phenylphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90823469
Methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate
CID 90829173
Methyl 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 90960364
Methyl 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylate
CID 90998403
2-Methyl-5-[4-[1-(4-methylphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 91152895

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 91008138) is 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is C=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is DYPUFTIMNRCSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO5/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/h6-9,14,20H,1,3-5,10-12H2,2H3,(H,21,22).
What are the key properties of 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 91008138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).