3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide

C25H22N4O7 — CID 30330268

IUPAC3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
SMILESCOc1cc(-c2noc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C25H22N4O7/c1-14-11-15(9-10-19(14)29(31)32)24(30)26-18-8-6-5-7-17(18)25-27-23(28-36-25)16-12-20(33-2)22(35-4)21(13-16)34-3/h5-13H,1-4H3,(H,26,30)
InChIKeyAHDWJEWVWJOTPE-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.90
Rot. Bonds8

About 3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide

3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide (PubChem CID 30330268) has the molecular formula C25H22N4O7 and a molecular weight of 490.47 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
PubChem CID30330268
Molecular FormulaC25H22N4O7
Molecular Weight490.47 g/mol
Exact Mass490.15
IUPAC Name3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
SMILESCOc1cc(-c2noc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C25H22N4O7/c1-14-11-15(9-10-19(14)29(31)32)24(30)26-18-8-6-5-7-17(18)25-27-23(28-36-25)16-12-20(33-2)22(35-4)21(13-16)34-3/h5-13H,1-4H3,(H,26,30)
InChIKeyAHDWJEWVWJOTPE-UHFFFAOYSA-N
XLogP4.90
TPSA138.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 30330219
2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 43903830
2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 30331308
3,4-dimethoxy-N-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 30330830
1-phenyl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopentane-1-carboxamide
CID 30334358
2-methyl-3-nitro-N-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 30330128
N-(2-methoxydibenzofuran-3-yl)-3-methyl-4-nitrobenzamide
CID 2912279
N-propan-2-yl-2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 3159481
2-(2,4-dichlorophenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 43903836
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]furan-2-carboxamide
CID 4900186
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2,2-dimethylpropanamide
CID 45493199
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-(2-nitrophenoxy)acetamide
CID 30331766

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide (CID 30330268) is 3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide is COc1cc(-c2noc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)cc(OC)c1OC.
What is the InChIKey of 3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?
The InChIKey is AHDWJEWVWJOTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O7/c1-14-11-15(9-10-19(14)29(31)32)24(30)26-18-8-6-5-7-17(18)25-27-23(28-36-25)16-12-20(33-2)22(35-4)21(13-16)34-3/h5-13H,1-4H3,(H,26,30).
What are the key properties of 3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?
3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide has a molecular weight of 490.47 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 30330268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).