2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium

C24H22N2O6 — CID 141465486

IUPAC2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium
SMILESCOc1cc(-c2c(-c3cccc(OCc4ccccc4)c3)no[n+]2[O-])cc(OC)c1OC
InChIInChI=1S/C24H22N2O6/c1-28-20-13-18(14-21(29-2)24(20)30-3)23-22(25-32-26(23)27)17-10-7-11-19(12-17)31-15-16-8-5-4-6-9-16/h4-14H,15H2,1-3H3
InChIKeyUURKNOJLHVERCQ-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.25
Rot. Bonds8

About 2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium

2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium (PubChem CID 141465486) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium
PubChem CID141465486
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium
SMILESCOc1cc(-c2c(-c3cccc(OCc4ccccc4)c3)no[n+]2[O-])cc(OC)c1OC
InChIInChI=1S/C24H22N2O6/c1-28-20-13-18(14-21(29-2)24(20)30-3)23-22(25-32-26(23)27)17-10-7-11-19(12-17)31-15-16-8-5-4-6-9-16/h4-14H,15H2,1-3H3
InChIKeyUURKNOJLHVERCQ-UHFFFAOYSA-N
XLogP4.25
TPSA89.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium?
The IUPAC name of 2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium (CID 141465486) is 2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium is COc1cc(-c2c(-c3cccc(OCc4ccccc4)c3)no[n+]2[O-])cc(OC)c1OC.
What is the InChIKey of 2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium?
The InChIKey is UURKNOJLHVERCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-28-20-13-18(14-21(29-2)24(20)30-3)23-22(25-32-26(23)27)17-10-7-11-19(12-17)31-15-16-8-5-4-6-9-16/h4-14H,15H2,1-3H3.
What are the key properties of 2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium?
2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium has a molecular weight of 434.45 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-4-(3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 141465486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).