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

C17H13ClFN3O — CID 142316147

IUPAC2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole
SMILESCc1ccnc(Cc2nnc(/C=C/c3ccc(F)cc3Cl)o2)c1
InChIInChI=1S/C17H13ClFN3O/c1-11-6-7-20-14(8-11)10-17-22-21-16(23-17)5-3-12-2-4-13(19)9-15(12)18/h2-9H,10H2,1H3/b5-3+
InChIKeyXKPZDPJBUUIVCT-HWKANZROSA-N
MW329.76 g/mol
LogP4.33
Rot. Bonds4

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

2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole (PubChem CID 142316147) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole
PubChem CID142316147
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole
SMILESCc1ccnc(Cc2nnc(/C=C/c3ccc(F)cc3Cl)o2)c1
InChIInChI=1S/C17H13ClFN3O/c1-11-6-7-20-14(8-11)10-17-22-21-16(23-17)5-3-12-2-4-13(19)9-15(12)18/h2-9H,10H2,1H3/b5-3+
InChIKeyXKPZDPJBUUIVCT-HWKANZROSA-N
XLogP4.33
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 54.33
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-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole (CID 142316147) is 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole is Cc1ccnc(Cc2nnc(/C=C/c3ccc(F)cc3Cl)o2)c1.
What is the InChIKey of 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole?
The InChIKey is XKPZDPJBUUIVCT-HWKANZROSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c1-11-6-7-20-14(8-11)10-17-22-21-16(23-17)5-3-12-2-4-13(19)9-15(12)18/h2-9H,10H2,1H3/b5-3+.
What are the key properties of 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole?
2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole has a molecular weight of 329.76 g/mol, XLogP of 4.33, 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-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 142316147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).