3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole

C22H17N3O4 — CID 25256287

IUPAC3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(-c2ccc(-c3ccccc3C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H17N3O4/c1-14-7-3-4-8-16(14)17-12-11-15(13-19(17)25(26)27)22-23-21(24-29-22)18-9-5-6-10-20(18)28-2/h3-13H,1-2H3
InChIKeyKWGIMEXFQIDRBU-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.30
Rot. Bonds5

About 3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole

3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole (PubChem CID 25256287) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
PubChem CID25256287
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(-c2ccc(-c3ccccc3C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H17N3O4/c1-14-7-3-4-8-16(14)17-12-11-15(13-19(17)25(26)27)22-23-21(24-29-22)18-9-5-6-10-20(18)28-2/h3-13H,1-2H3
InChIKeyKWGIMEXFQIDRBU-UHFFFAOYSA-N
XLogP5.30
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.30
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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Related Compounds

5-[3-methoxy-4-(2-methylphenyl)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256566
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25256391
5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256482
5-(4-chloro-3-nitrophenyl)-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 23008260
5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;4-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenyl]morpholine;5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine;4-[4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenyl]morpholine
CID 160875942
5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 59606535
5-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 102429088
N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 71689802
3-(5-fluoro-2-methoxyphenyl)-5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(5-fluoro-2-methoxyphenyl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-methylphenyl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-(3-nitro-4-piperidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 162259835
5-(4-methoxy-3-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 2183720
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole (CID 25256287) is 3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole is COc1ccccc1-c1noc(-c2ccc(-c3ccccc3C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole?
The InChIKey is KWGIMEXFQIDRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-14-7-3-4-8-16(14)17-12-11-15(13-19(17)25(26)27)22-23-21(24-29-22)18-9-5-6-10-20(18)28-2/h3-13H,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole?
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole has a molecular weight of 387.40 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25256287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).