3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one

C14H16N2O4 — CID 13241355

IUPAC3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one
SMILESCCOc1nn(-c2cccc3c2OC(C)(C)C3)c(=O)o1
InChIInChI=1S/C14H16N2O4/c1-4-18-12-15-16(13(17)19-12)10-7-5-6-9-8-14(2,3)20-11(9)10/h5-7H,4,8H2,1-3H3
InChIKeyRRIXXNIFMJZPOF-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.94
Rot. Bonds3

About 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one

3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one (PubChem CID 13241355) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one
PubChem CID13241355
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one
SMILESCCOc1nn(-c2cccc3c2OC(C)(C)C3)c(=O)o1
InChIInChI=1S/C14H16N2O4/c1-4-18-12-15-16(13(17)19-12)10-7-5-6-9-8-14(2,3)20-11(9)10/h5-7H,4,8H2,1-3H3
InChIKeyRRIXXNIFMJZPOF-UHFFFAOYSA-N
XLogP1.94
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one (CID 13241355) is 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one is CCOc1nn(-c2cccc3c2OC(C)(C)C3)c(=O)o1.
What is the InChIKey of 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one?
The InChIKey is RRIXXNIFMJZPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-4-18-12-15-16(13(17)19-12)10-7-5-6-9-8-14(2,3)20-11(9)10/h5-7H,4,8H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one?
3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one has a molecular weight of 276.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-ethoxy-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 13241355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).