5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole

C20H16N2O3 — CID 167788145

IUPAC5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole
SMILESC(=C/c1nc(C2CCc3ccccc32)no1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O3/c1-2-4-15-14(3-1)7-8-16(15)20-21-19(25-22-20)10-6-13-5-9-17-18(11-13)24-12-23-17/h1-6,9-11,16H,7-8,12H2/b10-6+
InChIKeyMIIKQRPLPRAJQF-UXBLZVDNSA-N
MW332.36 g/mol
LogP4.05
Rot. Bonds3

About 5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole

5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole (PubChem CID 167788145) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole
PubChem CID167788145
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole
SMILESC(=C/c1nc(C2CCc3ccccc32)no1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O3/c1-2-4-15-14(3-1)7-8-16(15)20-21-19(25-22-20)10-6-13-5-9-17-18(11-13)24-12-23-17/h1-6,9-11,16H,7-8,12H2/b10-6+
InChIKeyMIIKQRPLPRAJQF-UXBLZVDNSA-N
XLogP4.05
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole (CID 167788145) is 5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole is C(=C/c1nc(C2CCc3ccccc32)no1)\c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole?
The InChIKey is MIIKQRPLPRAJQF-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-2-4-15-14(3-1)7-8-16(15)20-21-19(25-22-20)10-6-13-5-9-17-18(11-13)24-12-23-17/h1-6,9-11,16H,7-8,12H2/b10-6+.
What are the key properties of 5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole?
5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole has a molecular weight of 332.36 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 167788145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).