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

C25H22N4O7 — CID 30330219

IUPAC4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
SMILESCOc1cc(-c2noc(-c3ccccc3NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIInChI=1S/C25H22N4O7/c1-14-9-10-15(11-19(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)
InChIKeyBMHNSXVBBQDRGF-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.90
Rot. Bonds8

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

4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide (PubChem CID 30330219) has the molecular formula C25H22N4O7 and a molecular weight of 490.47 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
PubChem CID30330219
Molecular FormulaC25H22N4O7
Molecular Weight490.47 g/mol
Exact Mass490.15
IUPAC Name4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
SMILESCOc1cc(-c2noc(-c3ccccc3NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIInChI=1S/C25H22N4O7/c1-14-9-10-15(11-19(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)
InChIKeyBMHNSXVBBQDRGF-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

3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 30330268
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
4-methyl-3-nitro-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90562912
2-methyl-3-nitro-N-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 30330128
N-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-3-nitrobenzamide
CID 2668909
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide (CID 30330219) is 4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide is COc1cc(-c2noc(-c3ccccc3NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc(OC)c1OC.
What is the InChIKey of 4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?
The InChIKey is BMHNSXVBBQDRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O7/c1-14-9-10-15(11-19(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 4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?
4-methyl-3-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 4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 30330219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).