2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole

C17H10Br2F2N2O — CID 146324566

IUPAC2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole
SMILESFc1cc(F)c(/C=C/c2nnc(Cc3cccc(Br)c3)o2)c(Br)c1
InChIInChI=1S/C17H10Br2F2N2O/c18-11-3-1-2-10(6-11)7-17-23-22-16(24-17)5-4-13-14(19)8-12(20)9-15(13)21/h1-6,8-9H,7H2/b5-4+
InChIKeyILUYTISTPZHBED-SNAWJCMRSA-N
MW456.08 g/mol
LogP5.63
Rot. Bonds4

About 2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole

2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole (PubChem CID 146324566) has the molecular formula C17H10Br2F2N2O and a molecular weight of 456.08 g/mol. Its IUPAC name is 2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole
PubChem CID146324566
Molecular FormulaC17H10Br2F2N2O
Molecular Weight456.08 g/mol
Exact Mass453.91
IUPAC Name2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole
SMILESFc1cc(F)c(/C=C/c2nnc(Cc3cccc(Br)c3)o2)c(Br)c1
InChIInChI=1S/C17H10Br2F2N2O/c18-11-3-1-2-10(6-11)7-17-23-22-16(24-17)5-4-13-14(19)8-12(20)9-15(13)21/h1-6,8-9H,7H2/b5-4+
InChIKeyILUYTISTPZHBED-SNAWJCMRSA-N
XLogP5.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.08
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole (CID 146324566) is 2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole is Fc1cc(F)c(/C=C/c2nnc(Cc3cccc(Br)c3)o2)c(Br)c1.
What is the InChIKey of 2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is ILUYTISTPZHBED-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H10Br2F2N2O/c18-11-3-1-2-10(6-11)7-17-23-22-16(24-17)5-4-13-14(19)8-12(20)9-15(13)21/h1-6,8-9H,7H2/b5-4+.
What are the key properties of 2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole?
2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 456.08 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 146324566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).