4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol

C17H16N2O6 — CID 141465475

IUPAC4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol
SMILESCOc1cc(-c2c(-c3ccc(O)cc3)no[n+]2[O-])cc(OC)c1OC
InChIInChI=1S/C17H16N2O6/c1-22-13-8-11(9-14(23-2)17(13)24-3)16-15(18-25-19(16)21)10-4-6-12(20)7-5-10/h4-9,20H,1-3H3
InChIKeyBSVYHODFUNKZBQ-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.37
Rot. Bonds5

About 4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol

4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol (PubChem CID 141465475) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol.

Molecular Properties

Compound Name4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol
PubChem CID141465475
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol
SMILESCOc1cc(-c2c(-c3ccc(O)cc3)no[n+]2[O-])cc(OC)c1OC
InChIInChI=1S/C17H16N2O6/c1-22-13-8-11(9-14(23-2)17(13)24-3)16-15(18-25-19(16)21)10-4-6-12(20)7-5-10/h4-9,20H,1-3H3
InChIKeyBSVYHODFUNKZBQ-UHFFFAOYSA-N
XLogP2.37
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
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 4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol?
The IUPAC name of 4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol (CID 141465475) is 4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol.
What is the SMILES notation for 4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol?
The canonical SMILES for 4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol is COc1cc(-c2c(-c3ccc(O)cc3)no[n+]2[O-])cc(OC)c1OC.
What is the InChIKey of 4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol?
The InChIKey is BSVYHODFUNKZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-22-13-8-11(9-14(23-2)17(13)24-3)16-15(18-25-19(16)21)10-4-6-12(20)7-5-10/h4-9,20H,1-3H3.
What are the key properties of 4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol?
4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol has a molecular weight of 344.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxido-4-(3,4,5-trimethoxyphenyl)-1,2,5-oxadiazol-5-ium-3-yl]phenol is sourced from PubChem (CID 141465475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).