(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

C20H17N3O6 — CID 4857658

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESCC(=NOCC(=O)OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O6/c1-13(15-7-8-16-17(9-15)27-12-26-16)23-28-11-19(24)25-10-18-21-22-20(29-18)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3
InChIKeyHQWACCKWMVPPLR-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.95
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (PubChem CID 4857658) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
PubChem CID4857658
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESCC(=NOCC(=O)OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O6/c1-13(15-7-8-16-17(9-15)27-12-26-16)23-28-11-19(24)25-10-18-21-22-20(29-18)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3
InChIKeyHQWACCKWMVPPLR-UHFFFAOYSA-N
XLogP2.95
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (CID 4857658) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is CC(=NOCC(=O)OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The InChIKey is HQWACCKWMVPPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-13(15-7-8-16-17(9-15)27-12-26-16)23-28-11-19(24)25-10-18-21-22-20(29-18)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate has a molecular weight of 395.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is sourced from PubChem (CID 4857658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).