3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole

C18H14ClFN2O — CID 156601431

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole
SMILESC/C(=C\c1ccccc1)c1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C18H14ClFN2O/c1-12(10-13-6-3-2-4-7-13)18-21-17(22-23-18)11-14-15(19)8-5-9-16(14)20/h2-10H,11H2,1H3/b12-10+
InChIKeyAZRYNBCOLJADTB-ZRDIBKRKSA-N
MW328.77 g/mol
LogP5.01
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole

3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole (PubChem CID 156601431) has the molecular formula C18H14ClFN2O and a molecular weight of 328.77 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole
PubChem CID156601431
Molecular FormulaC18H14ClFN2O
Molecular Weight328.77 g/mol
Exact Mass328.08
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole
SMILESC/C(=C\c1ccccc1)c1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C18H14ClFN2O/c1-12(10-13-6-3-2-4-7-13)18-21-17(22-23-18)11-14-15(19)8-5-9-16(14)20/h2-10H,11H2,1H3/b12-10+
InChIKeyAZRYNBCOLJADTB-ZRDIBKRKSA-N
XLogP5.01
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.77
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole (CID 156601431) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole is C/C(=C\c1ccccc1)c1nc(Cc2c(F)cccc2Cl)no1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole?
The InChIKey is AZRYNBCOLJADTB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H14ClFN2O/c1-12(10-13-6-3-2-4-7-13)18-21-17(22-23-18)11-14-15(19)8-5-9-16(14)20/h2-10H,11H2,1H3/b12-10+.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole?
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole has a molecular weight of 328.77 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(E)-1-phenylprop-1-en-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 156601431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).