3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one

C20H16N6O6+2 — CID 42598309

IUPAC3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one
SMILESCCOc1ccc(-[n+]2[nH]oc(=O)c2-c2nnc(-c3ccc(-[n+]4cc(=O)o[nH]4)cc3)o2)cc1
InChIInChI=1S/C20H14N6O6/c1-2-29-15-9-7-14(8-10-15)26-17(20(28)32-24-26)19-22-21-18(30-19)12-3-5-13(6-4-12)25-11-16(27)31-23-25/h3-11H,2H2,1H3/p+2
InChIKeyOYSYJQFYVRXOFN-UHFFFAOYSA-P
MW436.38 g/mol
LogP0.92
Rot. Bonds6

About 3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one

3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one (PubChem CID 42598309) has the molecular formula C20H16N6O6+2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one
PubChem CID42598309
Molecular FormulaC20H16N6O6+2
Molecular Weight436.38 g/mol
Exact Mass436.11
IUPAC Name3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one
SMILESCCOc1ccc(-[n+]2[nH]oc(=O)c2-c2nnc(-c3ccc(-[n+]4cc(=O)o[nH]4)cc3)o2)cc1
InChIInChI=1S/C20H14N6O6/c1-2-29-15-9-7-14(8-10-15)26-17(20(28)32-24-26)19-22-21-18(30-19)12-3-5-13(6-4-12)25-11-16(27)31-23-25/h3-11H,2H2,1H3/p+2
InChIKeyOYSYJQFYVRXOFN-UHFFFAOYSA-P
XLogP0.92
TPSA147.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 42599263
2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
CID 866005
[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
CID 82159231
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8913926
2-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55043972
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
[4-[N-(4-ethoxyphenyl)-4-[5-[4-(4-ethoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]-1,3,4-oxadiazol-2-yl]anilino]phenyl] prop-2-enoate
CID 22089898
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-methylbenzamide
CID 4791318
(2R)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7533310
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one (CID 42598309) is 3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one is CCOc1ccc(-[n+]2[nH]oc(=O)c2-c2nnc(-c3ccc(-[n+]4cc(=O)o[nH]4)cc3)o2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is OYSYJQFYVRXOFN-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H14N6O6/c1-2-29-15-9-7-14(8-10-15)26-17(20(28)32-24-26)19-22-21-18(30-19)12-3-5-13(6-4-12)25-11-16(27)31-23-25/h3-11H,2H2,1H3/p+2.
What are the key properties of 3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one?
3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 436.38 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 42598309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).