2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole

C18H13BrN2O3 — CID 71614879

IUPAC2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole
SMILESBrc1ccccc1/C=C/c1nnc(-c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C18H13BrN2O3/c19-14-4-2-1-3-12(14)6-8-17-20-21-18(24-17)13-5-7-15-16(11-13)23-10-9-22-15/h1-8,11H,9-10H2/b8-6+
InChIKeyTXQYUAFJACTSLF-SOFGYWHQSA-N
MW385.22 g/mol
LogP4.44
Rot. Bonds3

About 2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole

2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole (PubChem CID 71614879) has the molecular formula C18H13BrN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is 2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole
PubChem CID71614879
Molecular FormulaC18H13BrN2O3
Molecular Weight385.22 g/mol
Exact Mass384.01
IUPAC Name2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole
SMILESBrc1ccccc1/C=C/c1nnc(-c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C18H13BrN2O3/c19-14-4-2-1-3-12(14)6-8-17-20-21-18(24-17)13-5-7-15-16(11-13)23-10-9-22-15/h1-8,11H,9-10H2/b8-6+
InChIKeyTXQYUAFJACTSLF-SOFGYWHQSA-N
XLogP4.44
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole (CID 71614879) is 2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole is Brc1ccccc1/C=C/c1nnc(-c2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole?
The InChIKey is TXQYUAFJACTSLF-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H13BrN2O3/c19-14-4-2-1-3-12(14)6-8-17-20-21-18(24-17)13-5-7-15-16(11-13)23-10-9-22-15/h1-8,11H,9-10H2/b8-6+.
What are the key properties of 2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole?
2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole has a molecular weight of 385.22 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-bromophenyl)ethenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 71614879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).