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5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C23H23N3O3 — CID 156868777

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCCC1(O)CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C23H23N3O3/c1-4-23(27)11-10-17-18(6-5-7-19(17)23)21-25-22(29-26-21)15-8-9-20(28-14(2)3)16(12-15)13-24/h5-9,12,14,27H,4,10-11H2,1-3H3
InChIKeyPKPDDAVQYIMQJZ-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.61
Rot. Bonds5

About 5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 156868777) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID156868777
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCCC1(O)CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C23H23N3O3/c1-4-23(27)11-10-17-18(6-5-7-19(17)23)21-25-22(29-26-21)15-8-9-20(28-14(2)3)16(12-15)13-24/h5-9,12,14,27H,4,10-11H2,1-3H3
InChIKeyPKPDDAVQYIMQJZ-UHFFFAOYSA-N
XLogP4.61
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 156868777) is 5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CCC1(O)CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.
What is the InChIKey of 5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is PKPDDAVQYIMQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-4-23(27)11-10-17-18(6-5-7-19(17)23)21-25-22(29-26-21)15-8-9-20(28-14(2)3)16(12-15)13-24/h5-9,12,14,27H,4,10-11H2,1-3H3.
What are the key properties of 5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 389.46 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 156868777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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