2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile

C20H17N3O3 — CID 52938806

IUPAC2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CC[C@H]4O)no2)cc1C#N
InChIInChI=1S/C20H17N3O3/c1-2-25-18-9-6-12(10-13(18)11-21)20-22-19(23-26-20)16-5-3-4-15-14(16)7-8-17(15)24/h3-6,9-10,17,24H,2,7-8H2,1H3/t17-/m1/s1
InChIKeyBDLSIEXAHBHVIM-QGZVFWFLSA-N
MW347.37 g/mol
LogP3.65
Rot. Bonds4

About 2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile

2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 52938806) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID52938806
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CC[C@H]4O)no2)cc1C#N
InChIInChI=1S/C20H17N3O3/c1-2-25-18-9-6-12(10-13(18)11-21)20-22-19(23-26-20)16-5-3-4-15-14(16)7-8-17(15)24/h3-6,9-10,17,24H,2,7-8H2,1H3/t17-/m1/s1
InChIKeyBDLSIEXAHBHVIM-QGZVFWFLSA-N
XLogP3.65
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (CID 52938806) is 2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is CCOc1ccc(-c2nc(-c3cccc4c3CC[C@H]4O)no2)cc1C#N.
What is the InChIKey of 2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is BDLSIEXAHBHVIM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-2-25-18-9-6-12(10-13(18)11-21)20-22-19(23-26-20)16-5-3-4-15-14(16)7-8-17(15)24/h3-6,9-10,17,24H,2,7-8H2,1H3/t17-/m1/s1.
What are the key properties of 2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 347.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 52938806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).