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

C21H25ClFN3O — CID 142316146

IUPAC2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethane
SMILESCC.CC.Cc1ccnc(Cc2nnc(/C=C/c3ccc(F)cc3Cl)o2)c1
InChIInChI=1S/C17H13ClFN3O.2C2H6/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;2*1-2/h2-9H,10H2,1H3;2*1-2H3/b5-3+;;
InChIKeyNEYIKEYRKLKGKS-RQCPZROWSA-N
MW389.90 g/mol
LogP6.38
Rot. Bonds4

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

2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethane (PubChem CID 142316146) has the molecular formula C21H25ClFN3O and a molecular weight of 389.90 g/mol. Its IUPAC name is 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethane.

Molecular Properties

Compound Name2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethane
PubChem CID142316146
Molecular FormulaC21H25ClFN3O
Molecular Weight389.90 g/mol
Exact Mass389.17
IUPAC Name2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethane
SMILESCC.CC.Cc1ccnc(Cc2nnc(/C=C/c3ccc(F)cc3Cl)o2)c1
InChIInChI=1S/C17H13ClFN3O.2C2H6/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;2*1-2/h2-9H,10H2,1H3;2*1-2H3/b5-3+;;
InChIKeyNEYIKEYRKLKGKS-RQCPZROWSA-N
XLogP6.38
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 56.38
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;ethane?
The IUPAC name of 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethane (CID 142316146) is 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethane.
What is the SMILES notation for 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethane?
The canonical SMILES for 2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethane is CC.CC.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;ethane?
The InChIKey is NEYIKEYRKLKGKS-RQCPZROWSA-N. The full InChI is InChI=1S/C17H13ClFN3O.2C2H6/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;2*1-2/h2-9H,10H2,1H3;2*1-2H3/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;ethane?
2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(4-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethane has a molecular weight of 389.90 g/mol, XLogP of 6.38, 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;ethane is sourced from PubChem (CID 142316146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).