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

C18H14ClN3O3 — CID 70688784

IUPAC4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C18H14ClN3O3/c19-13-5-3-4-12(10-13)18-20-16(25-21-18)8-9-22-14-6-1-2-7-15(14)24-11-17(22)23/h1-7,10H,8-9,11H2
InChIKeyBAZUDQMMSJLVLJ-UHFFFAOYSA-N
MW355.78 g/mol
LogP3.36
Rot. Bonds4

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

4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 70688784) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one
PubChem CID70688784
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C18H14ClN3O3/c19-13-5-3-4-12(10-13)18-20-16(25-21-18)8-9-22-14-6-1-2-7-15(14)24-11-17(22)23/h1-7,10H,8-9,11H2
InChIKeyBAZUDQMMSJLVLJ-UHFFFAOYSA-N
XLogP3.36
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one (CID 70688784) is 4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is BAZUDQMMSJLVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c19-13-5-3-4-12(10-13)18-20-16(25-21-18)8-9-22-14-6-1-2-7-15(14)24-11-17(22)23/h1-7,10H,8-9,11H2.
What are the key properties of 4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one?
4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 355.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 70688784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).