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

C21H27NO6 — CID 24763230

IUPAC5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCCC1COC(C)(C(=O)O)OC1)c1cc2ccccc2o1
InChIInChI=1S/C21H27NO6/c1-15(19-12-17-9-5-6-10-18(17)28-19)22-27-11-7-3-4-8-16-13-25-21(2,20(23)24)26-14-16/h5-6,9-10,12,16H,3-4,7-8,11,13-14H2,1-2H3,(H,23,24)/b22-15-
InChIKeyXNTHERQTFGDKTO-JCMHNJIXSA-N
MW389.45 g/mol
LogP4.20
Rot. Bonds9

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

5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 24763230) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID24763230
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCCC1COC(C)(C(=O)O)OC1)c1cc2ccccc2o1
InChIInChI=1S/C21H27NO6/c1-15(19-12-17-9-5-6-10-18(17)28-19)22-27-11-7-3-4-8-16-13-25-21(2,20(23)24)26-14-16/h5-6,9-10,12,16H,3-4,7-8,11,13-14H2,1-2H3,(H,23,24)/b22-15-
InChIKeyXNTHERQTFGDKTO-JCMHNJIXSA-N
XLogP4.20
TPSA90.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.20
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-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 24763230) is 5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid is C/C(=N/OCCCCCC1COC(C)(C(=O)O)OC1)c1cc2ccccc2o1.
What is the InChIKey of 5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is XNTHERQTFGDKTO-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H27NO6/c1-15(19-12-17-9-5-6-10-18(17)28-19)22-27-11-7-3-4-8-16-13-25-21(2,20(23)24)26-14-16/h5-6,9-10,12,16H,3-4,7-8,11,13-14H2,1-2H3,(H,23,24)/b22-15-.
What are the key properties of 5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24763230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).