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

C15H14N2O4 — CID 70507740

IUPAC3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one
SMILESCC#COc1nn(-c2cccc3c2OC(C)(C)C3)c(=O)o1
InChIInChI=1S/C15H14N2O4/c1-4-8-19-13-16-17(14(18)20-13)11-7-5-6-10-9-15(2,3)21-12(10)11/h5-7H,9H2,1-3H3
InChIKeyMVEZKMOGBFGJJZ-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.90
Rot. Bonds2

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

3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one (PubChem CID 70507740) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one
PubChem CID70507740
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one
SMILESCC#COc1nn(-c2cccc3c2OC(C)(C)C3)c(=O)o1
InChIInChI=1S/C15H14N2O4/c1-4-8-19-13-16-17(14(18)20-13)11-7-5-6-10-9-15(2,3)21-12(10)11/h5-7H,9H2,1-3H3
InChIKeyMVEZKMOGBFGJJZ-UHFFFAOYSA-N
XLogP1.90
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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2-(2,2-dimethyl-3H-1-benzofuran-7-yl)pyrimidin-5-amine
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N-[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]propan-1-amine
CID 64865774
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbenzaldehyde
CID 63534294
5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one
CID 66313164
(2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate
CID 2402597
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
CID 94156900
5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-methylimidazol-4-amine
CID 64506808
4-(2,2-dimethyl-3H-1-benzofuran-7-yl)imidazole-1,5-diamine
CID 64507030
(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
CID 54471045

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one (CID 70507740) is 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one is CC#COc1nn(-c2cccc3c2OC(C)(C)C3)c(=O)o1.
What is the InChIKey of 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one?
The InChIKey is MVEZKMOGBFGJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-4-8-19-13-16-17(14(18)20-13)11-7-5-6-10-9-15(2,3)21-12(10)11/h5-7H,9H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one?
3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-prop-1-ynoxy-1,3,4-oxadiazol-2-one has a molecular weight of 286.29 g/mol, XLogP of 1.90, 2 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-prop-1-ynoxy-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 70507740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).