2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole

C16H10Cl2FN3O — CID 142316026

IUPAC2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole
SMILESFc1ccc(/C=C/c2nnc(Cc3cc(Cl)ccn3)o2)c(Cl)c1
InChIInChI=1S/C16H10Cl2FN3O/c17-11-5-6-20-13(7-11)9-16-22-21-15(23-16)4-2-10-1-3-12(19)8-14(10)18/h1-8H,9H2/b4-2+
InChIKeyCPCYZVPTSCYRGI-DUXPYHPUSA-N
MW350.18 g/mol
LogP4.67
Rot. Bonds4

About 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole

2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole (PubChem CID 142316026) has the molecular formula C16H10Cl2FN3O and a molecular weight of 350.18 g/mol. Its IUPAC name is 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole
PubChem CID142316026
Molecular FormulaC16H10Cl2FN3O
Molecular Weight350.18 g/mol
Exact Mass349.02
IUPAC Name2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole
SMILESFc1ccc(/C=C/c2nnc(Cc3cc(Cl)ccn3)o2)c(Cl)c1
InChIInChI=1S/C16H10Cl2FN3O/c17-11-5-6-20-13(7-11)9-16-22-21-15(23-16)4-2-10-1-3-12(19)8-14(10)18/h1-8H,9H2/b4-2+
InChIKeyCPCYZVPTSCYRGI-DUXPYHPUSA-N
XLogP4.67
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole (CID 142316026) is 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole is Fc1ccc(/C=C/c2nnc(Cc3cc(Cl)ccn3)o2)c(Cl)c1.
What is the InChIKey of 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole?
The InChIKey is CPCYZVPTSCYRGI-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H10Cl2FN3O/c17-11-5-6-20-13(7-11)9-16-22-21-15(23-16)4-2-10-1-3-12(19)8-14(10)18/h1-8H,9H2/b4-2+.
What are the key properties of 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole?
2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole has a molecular weight of 350.18 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 142316026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).