5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

C22H17N3O5 — CID 19330837

IUPAC5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2ccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)cc2)cc1
InChIInChI=1S/C22H17N3O5/c1-28-19-10-12-20(13-11-19)29-14-15-2-4-17(5-3-15)22-23-21(24-30-22)16-6-8-18(9-7-16)25(26)27/h2-13H,14H2,1H3
InChIKeyOVHHYMQHNSLUPI-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.90
Rot. Bonds7

About 5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 19330837) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID19330837
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2ccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)cc2)cc1
InChIInChI=1S/C22H17N3O5/c1-28-19-10-12-20(13-11-19)29-14-15-2-4-17(5-3-15)22-23-21(24-30-22)16-6-8-18(9-7-16)25(26)27/h2-13H,14H2,1H3
InChIKeyOVHHYMQHNSLUPI-UHFFFAOYSA-N
XLogP4.90
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.90
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

3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
5-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330771
3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 3899279
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate
CID 7371151
3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46052852

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 19330837) is 5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is COc1ccc(OCc2ccc(-c3nc(-c4ccc([N+](=O)[O-])cc4)no3)cc2)cc1.
What is the InChIKey of 5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is OVHHYMQHNSLUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-28-19-10-12-20(13-11-19)29-14-15-2-4-17(5-3-15)22-23-21(24-30-22)16-6-8-18(9-7-16)25(26)27/h2-13H,14H2,1H3.
What are the key properties of 5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 403.39 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19330837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).