[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

C21H19ClN4O6 — CID 24631276

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESCC(C)Cc1noc(COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C21H19ClN4O6/c1-12(2)9-18-24-19(32-25-18)11-31-21(28)15-5-3-4-6-17(15)23-20(27)14-8-7-13(26(29)30)10-16(14)22/h3-8,10,12H,9,11H2,1-2H3,(H,23,27)
InChIKeyJCJGSLZSWUOWLA-UHFFFAOYSA-N
MW458.86 g/mol
LogP4.44
Rot. Bonds8

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (PubChem CID 24631276) has the molecular formula C21H19ClN4O6 and a molecular weight of 458.86 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
PubChem CID24631276
Molecular FormulaC21H19ClN4O6
Molecular Weight458.86 g/mol
Exact Mass458.10
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESCC(C)Cc1noc(COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C21H19ClN4O6/c1-12(2)9-18-24-19(32-25-18)11-31-21(28)15-5-3-4-6-17(15)23-20(27)14-8-7-13(26(29)30)10-16(14)22/h3-8,10,12H,9,11H2,1-2H3,(H,23,27)
InChIKeyJCJGSLZSWUOWLA-UHFFFAOYSA-N
XLogP4.44
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31056624
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate
CID 30393854
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 24631218
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 30330377
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43033394
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794872
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31393905
2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide
CID 55972675

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (CID 24631276) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is CC(C)Cc1noc(COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The InChIKey is JCJGSLZSWUOWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O6/c1-12(2)9-18-24-19(32-25-18)11-31-21(28)15-5-3-4-6-17(15)23-20(27)14-8-7-13(26(29)30)10-16(14)22/h3-8,10,12H,9,11H2,1-2H3,(H,23,27).
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate has a molecular weight of 458.86 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 24631276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).