5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole

C26H18N4O4 — CID 141440436

IUPAC5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(OC(c2ccccc2)c2ccccc2)cc(-c2nc(-c3ccccn3)no2)c1
InChIInChI=1S/C26H18N4O4/c31-30(32)21-15-20(26-28-25(29-34-26)23-13-7-8-14-27-23)16-22(17-21)33-24(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,24H
InChIKeyZZRDAXPCXPSUMD-UHFFFAOYSA-N
MW450.45 g/mol
LogP5.88
Rot. Bonds7

About 5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole

5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole (PubChem CID 141440436) has the molecular formula C26H18N4O4 and a molecular weight of 450.45 g/mol. Its IUPAC name is 5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
PubChem CID141440436
Molecular FormulaC26H18N4O4
Molecular Weight450.45 g/mol
Exact Mass450.13
IUPAC Name5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(OC(c2ccccc2)c2ccccc2)cc(-c2nc(-c3ccccn3)no2)c1
InChIInChI=1S/C26H18N4O4/c31-30(32)21-15-20(26-28-25(29-34-26)23-13-7-8-14-27-23)16-22(17-21)33-24(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,24H
InChIKeyZZRDAXPCXPSUMD-UHFFFAOYSA-N
XLogP5.88
TPSA104.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 55.88
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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Related Compounds

5-(4-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 867097
5-(4-methoxy-3-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 2183720
5-(4-phenylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 838877
5-(3-bromo-5-methylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 142165311
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
1-benzhydryloxy-4-nitrobenzene
CID 7434051
5-(2-bromophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 750612
5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 128973551
1-[3-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]ethanone
CID 59047159
phenyl-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 43109480
2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263709
2-chloro-5-nitro-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 30330382

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole (CID 141440436) is 5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole is O=[N+]([O-])c1cc(OC(c2ccccc2)c2ccccc2)cc(-c2nc(-c3ccccn3)no2)c1.
What is the InChIKey of 5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole?
The InChIKey is ZZRDAXPCXPSUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O4/c31-30(32)21-15-20(26-28-25(29-34-26)23-13-7-8-14-27-23)16-22(17-21)33-24(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,24H.
What are the key properties of 5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole?
5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole has a molecular weight of 450.45 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 141440436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).