2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide

C22H16N4O5 — CID 2231217

IUPAC2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide
SMILESCOc1ccccc1-c1noc(-c2ccccc2C(=O)Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H16N4O5/c1-30-19-12-5-4-11-18(19)20-24-22(31-25-20)17-10-3-2-9-16(17)21(27)23-14-7-6-8-15(13-14)26(28)29/h2-13H,1H3,(H,23,27)
InChIKeyHEJBPUNDQSWXQZ-UHFFFAOYSA-N
MW416.39 g/mol
LogP4.57
Rot. Bonds6

About 2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide

2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide (PubChem CID 2231217) has the molecular formula C22H16N4O5 and a molecular weight of 416.39 g/mol. Its IUPAC name is 2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide
PubChem CID2231217
Molecular FormulaC22H16N4O5
Molecular Weight416.39 g/mol
Exact Mass416.11
IUPAC Name2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide
SMILESCOc1ccccc1-c1noc(-c2ccccc2C(=O)Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H16N4O5/c1-30-19-12-5-4-11-18(19)20-24-22(31-25-20)17-10-3-2-9-16(17)21(27)23-14-7-6-8-15(13-14)26(28)29/h2-13H,1H3,(H,23,27)
InChIKeyHEJBPUNDQSWXQZ-UHFFFAOYSA-N
XLogP4.57
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
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

2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide
CID 2044985
N-(3-methoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 665357
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbenzamide
CID 2016311
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbenzamide
CID 3730602
N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 3742791
[2-[(3-nitrophenyl)carbamoyl]phenyl] acetate
CID 3365473
2-(2-cyanophenyl)-N-(3-nitrophenyl)benzamide
CID 32989896
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-nitrophenyl)benzamide
CID 36859413
2-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
N-(4-chlorophenyl)-2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 2013125
N-(2-methoxy-5-nitrophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17344201

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide?
The IUPAC name of 2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide (CID 2231217) is 2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide is COc1ccccc1-c1noc(-c2ccccc2C(=O)Nc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide?
The InChIKey is HEJBPUNDQSWXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5/c1-30-19-12-5-4-11-18(19)20-24-22(31-25-20)17-10-3-2-9-16(17)21(27)23-14-7-6-8-15(13-14)26(28)29/h2-13H,1H3,(H,23,27).
What are the key properties of 2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide?
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide has a molecular weight of 416.39 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 2231217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).