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

C21H19N3O3 — CID 71843298

IUPAC6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(-c3noc(C=Cc4ccccc4)n3)cc21
InChIInChI=1S/C21H19N3O3/c1-2-12-24-17-13-16(9-10-18(17)26-14-20(24)25)21-22-19(27-23-21)11-8-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3
InChIKeyRKLLGLYOLAGSGZ-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.04
Rot. Bonds5

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

6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one (PubChem CID 71843298) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
PubChem CID71843298
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(-c3noc(C=Cc4ccccc4)n3)cc21
InChIInChI=1S/C21H19N3O3/c1-2-12-24-17-13-16(9-10-18(17)26-14-20(24)25)21-22-19(27-23-21)11-8-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3
InChIKeyRKLLGLYOLAGSGZ-UHFFFAOYSA-N
XLogP4.04
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one (CID 71843298) is 6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)COc2ccc(-c3noc(C=Cc4ccccc4)n3)cc21.
What is the InChIKey of 6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is RKLLGLYOLAGSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-2-12-24-17-13-16(9-10-18(17)26-14-20(24)25)21-22-19(27-23-21)11-8-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3.
What are the key properties of 6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one?
6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 361.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-phenylethenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 71843298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).