2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole

C17H10F3N3O4 — CID 2741985

IUPAC2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(C=Cc3ccc(OC(F)(F)F)cc3)o2)c1
InChIInChI=1S/C17H10F3N3O4/c18-17(19,20)27-14-7-4-11(5-8-14)6-9-15-21-22-16(26-15)12-2-1-3-13(10-12)23(24)25/h1-10H
InChIKeyPJUVKPJPBWAVPM-UHFFFAOYSA-N
MW377.28 g/mol
LogP4.71
Rot. Bonds5

About 2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole

2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole (PubChem CID 2741985) has the molecular formula C17H10F3N3O4 and a molecular weight of 377.28 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole
PubChem CID2741985
Molecular FormulaC17H10F3N3O4
Molecular Weight377.28 g/mol
Exact Mass377.06
IUPAC Name2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(C=Cc3ccc(OC(F)(F)F)cc3)o2)c1
InChIInChI=1S/C17H10F3N3O4/c18-17(19,20)27-14-7-4-11(5-8-14)6-9-15-21-22-16(26-15)12-2-1-3-13(10-12)23(24)25/h1-10H
InChIKeyPJUVKPJPBWAVPM-UHFFFAOYSA-N
XLogP4.71
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole (CID 2741985) is 2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(-c2nnc(C=Cc3ccc(OC(F)(F)F)cc3)o2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole?
The InChIKey is PJUVKPJPBWAVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O4/c18-17(19,20)27-14-7-4-11(5-8-14)6-9-15-21-22-16(26-15)12-2-1-3-13(10-12)23(24)25/h1-10H.
What are the key properties of 2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole?
2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole has a molecular weight of 377.28 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-5-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2741985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).