3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one

C18H18N2O3 — CID 173480215

IUPAC3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(CC)ccc1-c1ccccc1-c1noc(=O)[nH]1
InChIInChI=1S/C18H18N2O3/c1-3-12-9-10-14(16(11-12)22-4-2)13-7-5-6-8-15(13)17-19-18(21)23-20-17/h5-11H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyZUMYNDJICLEQBJ-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.66
Rot. Bonds5

About 3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 173480215) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID173480215
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(CC)ccc1-c1ccccc1-c1noc(=O)[nH]1
InChIInChI=1S/C18H18N2O3/c1-3-12-9-10-14(16(11-12)22-4-2)13-7-5-6-8-15(13)17-19-18(21)23-20-17/h5-11H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyZUMYNDJICLEQBJ-UHFFFAOYSA-N
XLogP3.66
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 173480215) is 3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one is CCOc1cc(CC)ccc1-c1ccccc1-c1noc(=O)[nH]1.
What is the InChIKey of 3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is ZUMYNDJICLEQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-3-12-9-10-14(16(11-12)22-4-2)13-7-5-6-8-15(13)17-19-18(21)23-20-17/h5-11H,3-4H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 310.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 173480215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).