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

C18H23ClFNO5 — CID 24762974

IUPAC5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(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/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,22,23)/b21-12-
InChIKeyDRVDRGLOIACHFE-MTJSOVHGSA-N
MW387.84 g/mol
LogP3.85
Rot. Bonds8

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

5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 24762974) has the molecular formula C18H23ClFNO5 and a molecular weight of 387.84 g/mol. Its IUPAC name is 5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID24762974
Molecular FormulaC18H23ClFNO5
Molecular Weight387.84 g/mol
Exact Mass387.12
IUPAC Name5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(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/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,22,23)/b21-12-
InChIKeyDRVDRGLOIACHFE-MTJSOVHGSA-N
XLogP3.85
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 53.85
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-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 24762974) is 5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is C/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is DRVDRGLOIACHFE-MTJSOVHGSA-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/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,22,23)/b21-12-.
What are the key properties of 5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[4-[(Z)-1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 387.84 g/mol, XLogP of 3.85, 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-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24762974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).