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

C18H24ClNO5 — CID 24762973

IUPAC5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(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/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,22)/b20-13-
InChIKeyUHRAKTARFFLJKG-MOSHPQCFSA-N
MW369.85 g/mol
LogP3.71
Rot. Bonds8

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

5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 24762973) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is 5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID24762973
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Name5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(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/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,22)/b20-13-
InChIKeyUHRAKTARFFLJKG-MOSHPQCFSA-N
XLogP3.71
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.71
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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Related Compounds

5-[4-(4-Chlorophenyl)butyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 44580207
2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24762897
5-[4-[(Z)-1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762972
5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762974
5-[4-[1-(3-Chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 87569977
Methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 87570076
2-Methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 87570597
5-[4-[1-(4-Fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 87570621
[5-[4-[1-(3-Chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate
CID 87602090
5-[4-[1-(3-Chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid
CID 173109748
5-[4-[1-(4-Fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid
CID 173109967
ethyl 3-(4-chlorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate
CID 135000709

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 24762973) is 5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is C/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is UHRAKTARFFLJKG-MOSHPQCFSA-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/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,22)/b20-13-.
What are the key properties of 5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24762973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).