3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide

C33H53N3O5 — CID 67947926

IUPAC3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1c(C)ccc(-n2oc(C(C)(C)C)cc2=O)c1[N+](=O)[O-]
InChIInChI=1S/C33H53N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34-32(38)30-26(2)22-23-27(31(30)36(39)40)35-29(37)25-28(41-35)33(3,4)5/h22-23,25H,6-21,24H2,1-5H3,(H,34,38)
InChIKeyUFDFOCPUNOQRAO-UHFFFAOYSA-N
MW571.80 g/mol
LogP8.94
Rot. Bonds20

About 3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide

3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide (PubChem CID 67947926) has the molecular formula C33H53N3O5 and a molecular weight of 571.80 g/mol. Its IUPAC name is 3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide.

Molecular Properties

Compound Name3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide
PubChem CID67947926
Molecular FormulaC33H53N3O5
Molecular Weight571.80 g/mol
Exact Mass571.40
IUPAC Name3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1c(C)ccc(-n2oc(C(C)(C)C)cc2=O)c1[N+](=O)[O-]
InChIInChI=1S/C33H53N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34-32(38)30-26(2)22-23-27(31(30)36(39)40)35-29(37)25-28(41-35)33(3,4)5/h22-23,25H,6-21,24H2,1-5H3,(H,34,38)
InChIKeyUFDFOCPUNOQRAO-UHFFFAOYSA-N
XLogP8.94
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.80
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide
CID 5272621
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
4-tert-butyl-N-nonylbenzamide
CID 4642451
N-hexyl-2,4,6-trihydroxybenzamide
CID 14837586
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
2-nitro-N-pentyl-3-(propylamino)benzamide
CID 115548094
2-morpholin-4-yl-5-nitro-N-pentylbenzamide
CID 29196205
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide?
The IUPAC name of 3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide (CID 67947926) is 3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide.
What is the SMILES notation for 3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide?
The canonical SMILES for 3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide is CCCCCCCCCCCCCCCCCCNC(=O)c1c(C)ccc(-n2oc(C(C)(C)C)cc2=O)c1[N+](=O)[O-].
What is the InChIKey of 3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide?
The InChIKey is UFDFOCPUNOQRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34-32(38)30-26(2)22-23-27(31(30)36(39)40)35-29(37)25-28(41-35)33(3,4)5/h22-23,25H,6-21,24H2,1-5H3,(H,34,38).
What are the key properties of 3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide?
3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide has a molecular weight of 571.80 g/mol, XLogP of 8.94, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-3-oxo-1,2-oxazol-2-yl)-6-methyl-2-nitro-N-octadecylbenzamide is sourced from PubChem (CID 67947926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).