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

C19H25ClFNO5 — CID 173109748

IUPAC5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid
SMILESCC(=NOCCCCC1COC(C)(C(=O)O)OC1C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H25ClFNO5/c1-12(14-7-8-17(21)16(20)10-14)22-26-9-5-4-6-15-11-25-19(3,18(23)24)27-13(15)2/h7-8,10,13,15H,4-6,9,11H2,1-3H3,(H,23,24)
InChIKeyMMAHTASMDHBKNI-UHFFFAOYSA-N
MW401.86 g/mol
LogP4.24
Rot. Bonds8

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

5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid (PubChem CID 173109748) has the molecular formula C19H25ClFNO5 and a molecular weight of 401.86 g/mol. Its IUPAC name is 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid
PubChem CID173109748
Molecular FormulaC19H25ClFNO5
Molecular Weight401.86 g/mol
Exact Mass401.14
IUPAC Name5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid
SMILESCC(=NOCCCCC1COC(C)(C(=O)O)OC1C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H25ClFNO5/c1-12(14-7-8-17(21)16(20)10-14)22-26-9-5-4-6-15-11-25-19(3,18(23)24)27-13(15)2/h7-8,10,13,15H,4-6,9,11H2,1-3H3,(H,23,24)
InChIKeyMMAHTASMDHBKNI-UHFFFAOYSA-N
XLogP4.24
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 54.24
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-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid (CID 173109748) is 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid is CC(=NOCCCCC1COC(C)(C(=O)O)OC1C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is MMAHTASMDHBKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFNO5/c1-12(14-7-8-17(21)16(20)10-14)22-26-9-5-4-6-15-11-25-19(3,18(23)24)27-13(15)2/h7-8,10,13,15H,4-6,9,11H2,1-3H3,(H,23,24).
What are the key properties of 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid?
5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 401.86 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2,4-dimethyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 173109748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).