6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one

C21H18N4O3 — CID 53065152

IUPAC6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one
SMILESCOc1ccccc1/C=C/c1nc(-c2ccc3c(c2)nc(C)c(=O)n3C)no1
InChIInChI=1S/C21H18N4O3/c1-13-21(26)25(2)17-10-8-15(12-16(17)22-13)20-23-19(28-24-20)11-9-14-6-4-5-7-18(14)27-3/h4-12H,1-3H3/b11-9+
InChIKeySDIOVOSJAFGKTD-PKNBQFBNSA-N
MW374.40 g/mol
LogP3.47
Rot. Bonds4

About 6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one

6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one (PubChem CID 53065152) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one.

Molecular Properties

Compound Name6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one
PubChem CID53065152
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one
SMILESCOc1ccccc1/C=C/c1nc(-c2ccc3c(c2)nc(C)c(=O)n3C)no1
InChIInChI=1S/C21H18N4O3/c1-13-21(26)25(2)17-10-8-15(12-16(17)22-13)20-23-19(28-24-20)11-9-14-6-4-5-7-18(14)27-3/h4-12H,1-3H3/b11-9+
InChIKeySDIOVOSJAFGKTD-PKNBQFBNSA-N
XLogP3.47
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one?
The IUPAC name of 6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one (CID 53065152) is 6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one.
What is the SMILES notation for 6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one?
The canonical SMILES for 6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one is COc1ccccc1/C=C/c1nc(-c2ccc3c(c2)nc(C)c(=O)n3C)no1.
What is the InChIKey of 6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one?
The InChIKey is SDIOVOSJAFGKTD-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-13-21(26)25(2)17-10-8-15(12-16(17)22-13)20-23-19(28-24-20)11-9-14-6-4-5-7-18(14)27-3/h4-12H,1-3H3/b11-9+.
What are the key properties of 6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one?
6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one has a molecular weight of 374.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one is sourced from PubChem (CID 53065152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).