[2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium

C20H20N3O5+ — CID 123872967

IUPAC[2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CCC4O)no2)cc1[N+](=O)OC
InChIInChI=1S/C20H20N3O5/c1-3-27-18-10-7-12(11-16(18)23(25)26-2)20-21-19(22-28-20)15-6-4-5-14-13(15)8-9-17(14)24/h4-7,10-11,17,24H,3,8-9H2,1-2H3/q+1
InChIKeyWNBUMCFHFHMWKH-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.75
Rot. Bonds6

About [2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium

[2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium (PubChem CID 123872967) has the molecular formula C20H20N3O5+ and a molecular weight of 382.40 g/mol. Its IUPAC name is [2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium
PubChem CID123872967
Molecular FormulaC20H20N3O5+
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name[2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CCC4O)no2)cc1[N+](=O)OC
InChIInChI=1S/C20H20N3O5/c1-3-27-18-10-7-12(11-16(18)23(25)26-2)20-21-19(22-28-20)15-6-4-5-14-13(15)8-9-17(14)24/h4-7,10-11,17,24H,3,8-9H2,1-2H3/q+1
InChIKeyWNBUMCFHFHMWKH-UHFFFAOYSA-N
XLogP3.75
TPSA97.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium?
The IUPAC name of [2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium (CID 123872967) is [2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium.
What is the SMILES notation for [2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium?
The canonical SMILES for [2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium is CCOc1ccc(-c2nc(-c3cccc4c3CCC4O)no2)cc1[N+](=O)OC.
What is the InChIKey of [2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium?
The InChIKey is WNBUMCFHFHMWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3O5/c1-3-27-18-10-7-12(11-16(18)23(25)26-2)20-21-19(22-28-20)15-6-4-5-14-13(15)8-9-17(14)24/h4-7,10-11,17,24H,3,8-9H2,1-2H3/q+1.
What are the key properties of [2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium?
[2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium has a molecular weight of 382.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 123872967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).