5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole

C21H15N3O5 — CID 118730594

IUPAC5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O5/c1-27-19-12-9-15(13-18(19)24(25)26)21-22-20(23-29-21)14-7-10-17(11-8-14)28-16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyBOPVIYFJWGTISU-UHFFFAOYSA-N
MW389.37 g/mol
LogP5.11
Rot. Bonds6

About 5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole

5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole (PubChem CID 118730594) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is 5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole
PubChem CID118730594
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O5/c1-27-19-12-9-15(13-18(19)24(25)26)21-22-20(23-29-21)14-7-10-17(11-8-14)28-16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyBOPVIYFJWGTISU-UHFFFAOYSA-N
XLogP5.11
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole (CID 118730594) is 5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is BOPVIYFJWGTISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-27-19-12-9-15(13-18(19)24(25)26)21-22-20(23-29-21)14-7-10-17(11-8-14)28-16-5-3-2-4-6-16/h2-13H,1H3.
What are the key properties of 5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole?
5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 389.37 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-nitrophenyl)-3-(4-phenoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118730594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).