4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one

C20H17N3O3 — CID 71843303

IUPAC4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(-c3noc(C=Cc4ccccc4)n3)cc21
InChIInChI=1S/C20H17N3O3/c1-2-23-16-12-15(9-10-17(16)25-13-19(23)24)20-21-18(26-22-20)11-8-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyVXACLJREPZXCDC-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.65
Rot. Bonds4

About 4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one

4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one (PubChem CID 71843303) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
PubChem CID71843303
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(-c3noc(C=Cc4ccccc4)n3)cc21
InChIInChI=1S/C20H17N3O3/c1-2-23-16-12-15(9-10-17(16)25-13-19(23)24)20-21-18(26-22-20)11-8-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyVXACLJREPZXCDC-UHFFFAOYSA-N
XLogP3.65
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one (CID 71843303) is 4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(-c3noc(C=Cc4ccccc4)n3)cc21.
What is the InChIKey of 4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one?
The InChIKey is VXACLJREPZXCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-2-23-16-12-15(9-10-17(16)25-13-19(23)24)20-21-18(26-22-20)11-8-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3.
What are the key properties of 4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one?
4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one has a molecular weight of 347.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 71843303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).