3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one

C17H12N2O3 — CID 162676278

IUPAC3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(Cc2nc(-c3ccccc3)no2)c2ccccc21
InChIInChI=1S/C17H12N2O3/c20-17-13-9-5-4-8-12(13)14(21-17)10-15-18-16(19-22-15)11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyMRUUBBKGJLCFEQ-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.19
Rot. Bonds3

About 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one

3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one (PubChem CID 162676278) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one
PubChem CID162676278
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(Cc2nc(-c3ccccc3)no2)c2ccccc21
InChIInChI=1S/C17H12N2O3/c20-17-13-9-5-4-8-12(13)14(21-17)10-15-18-16(19-22-15)11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyMRUUBBKGJLCFEQ-UHFFFAOYSA-N
XLogP3.19
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one (CID 162676278) is 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one is O=C1OC(Cc2nc(-c3ccccc3)no2)c2ccccc21.
What is the InChIKey of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one?
The InChIKey is MRUUBBKGJLCFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c20-17-13-9-5-4-8-12(13)14(21-17)10-15-18-16(19-22-15)11-6-2-1-3-7-11/h1-9,14H,10H2.
What are the key properties of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one?
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one has a molecular weight of 292.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 162676278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).