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

C20H29NO5 — CID 24762977

IUPAC5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCCc1ccc(/C(C)=N\OCCCCC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C20H29NO5/c1-4-16-8-10-18(11-9-16)15(2)21-26-12-6-5-7-17-13-24-20(3,19(22)23)25-14-17/h8-11,17H,4-7,12-14H2,1-3H3,(H,22,23)/b21-15-
InChIKeyAGXPNHIGUOXQOH-QNGOZBTKSA-N
MW363.45 g/mol
LogP3.62
Rot. Bonds9

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

5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 24762977) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID24762977
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCCc1ccc(/C(C)=N\OCCCCC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C20H29NO5/c1-4-16-8-10-18(11-9-16)15(2)21-26-12-6-5-7-17-13-24-20(3,19(22)23)25-14-17/h8-11,17H,4-7,12-14H2,1-3H3,(H,22,23)/b21-15-
InChIKeyAGXPNHIGUOXQOH-QNGOZBTKSA-N
XLogP3.62
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.62
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'}

Analyze 5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 24762977) is 5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is CCc1ccc(/C(C)=N\OCCCCC2COC(C)(C(=O)O)OC2)cc1.
What is the InChIKey of 5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is AGXPNHIGUOXQOH-QNGOZBTKSA-N. The full InChI is InChI=1S/C20H29NO5/c1-4-16-8-10-18(11-9-16)15(2)21-26-12-6-5-7-17-13-24-20(3,19(22)23)25-14-17/h8-11,17H,4-7,12-14H2,1-3H3,(H,22,23)/b21-15-.
What are the key properties of 5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[4-[(Z)-1-(4-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 3.62, 9 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-ethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24762977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).