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

C20H25NO6 — CID 24763229

IUPAC5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1cc2ccccc2o1
InChIInChI=1S/C20H25NO6/c1-14(18-11-16-8-3-4-9-17(16)27-18)21-26-10-6-5-7-15-12-24-20(2,19(22)23)25-13-15/h3-4,8-9,11,15H,5-7,10,12-13H2,1-2H3,(H,22,23)/b21-14-
InChIKeyBFXMAKVPSFAAED-STZFKDTASA-N
MW375.42 g/mol
LogP3.81
Rot. Bonds8

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

5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 24763229) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID24763229
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1cc2ccccc2o1
InChIInChI=1S/C20H25NO6/c1-14(18-11-16-8-3-4-9-17(16)27-18)21-26-10-6-5-7-15-12-24-20(2,19(22)23)25-13-15/h3-4,8-9,11,15H,5-7,10,12-13H2,1-2H3,(H,22,23)/b21-14-
InChIKeyBFXMAKVPSFAAED-STZFKDTASA-N
XLogP3.81
TPSA90.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 24763229) is 5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is C/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1cc2ccccc2o1.
What is the InChIKey of 5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is BFXMAKVPSFAAED-STZFKDTASA-N. The full InChI is InChI=1S/C20H25NO6/c1-14(18-11-16-8-3-4-9-17(16)27-18)21-26-10-6-5-7-15-12-24-20(2,19(22)23)25-13-15/h3-4,8-9,11,15H,5-7,10,12-13H2,1-2H3,(H,22,23)/b21-14-.
What are the key properties of 5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 375.42 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24763229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).