7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione

C20H17ClN4O4 — CID 53065452

IUPAC7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(-c3noc(C(C)Oc4cccc(Cl)c4)n3)ccc21
InChIInChI=1S/C20H17ClN4O4/c1-3-25-16-8-7-12(9-15(16)22-18(26)20(25)27)17-23-19(29-24-17)11(2)28-14-6-4-5-13(21)10-14/h4-11H,3H2,1-2H3,(H,22,26)
InChIKeyBEYCFOIIZKATCH-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.55
Rot. Bonds5

About 7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione

7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione (PubChem CID 53065452) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is 7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
PubChem CID53065452
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(-c3noc(C(C)Oc4cccc(Cl)c4)n3)ccc21
InChIInChI=1S/C20H17ClN4O4/c1-3-25-16-8-7-12(9-15(16)22-18(26)20(25)27)17-23-19(29-24-17)11(2)28-14-6-4-5-13(21)10-14/h4-11H,3H2,1-2H3,(H,22,26)
InChIKeyBEYCFOIIZKATCH-UHFFFAOYSA-N
XLogP3.55
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione with MolForge

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Related Compounds

6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53041999
5-[1-(3-chlorophenoxy)ethyl]-3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
CID 53012119
3-(4-bromophenyl)-5-[(1R)-1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazole
CID 1313859
5-[(1S)-1-(3-chlorophenoxy)ethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7385204
7-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 50777497
7-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-propyl-1H-quinoxaline-2,3-dione
CID 53065576
2-(4-chlorophenyl)-N-[[3-(1-ethyl-2,3-dioxo-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53065405
7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
CID 53005944
7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione
CID 53065648
1,3-dimethyl-6-[5-[(1S)-1-phenoxyethyl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
CID 92746553
7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065550
7-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065561

Frequently Asked Questions

What is the IUPAC name of 7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione?
The IUPAC name of 7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione (CID 53065452) is 7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione?
The canonical SMILES for 7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione is CCn1c(=O)c(=O)[nH]c2cc(-c3noc(C(C)Oc4cccc(Cl)c4)n3)ccc21.
What is the InChIKey of 7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione?
The InChIKey is BEYCFOIIZKATCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-3-25-16-8-7-12(9-15(16)22-18(26)20(25)27)17-23-19(29-24-17)11(2)28-14-6-4-5-13(21)10-14/h4-11H,3H2,1-2H3,(H,22,26).
What are the key properties of 7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione?
7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione has a molecular weight of 412.83 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 53065452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).