[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate

C24H18N4O6 — CID 30101463

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate
SMILESCc1cccc(C(=O)Nc2ccccc2C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C24H18N4O6/c1-15-5-4-6-17(13-15)22(29)25-20-8-3-2-7-19(20)24(30)33-14-21-26-27-23(34-21)16-9-11-18(12-10-16)28(31)32/h2-13H,14H2,1H3,(H,25,29)
InChIKeyZLKWGAVAIGOQMX-UHFFFAOYSA-N
MW458.43 g/mol
LogP4.56
Rot. Bonds7

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate (PubChem CID 30101463) has the molecular formula C24H18N4O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate
PubChem CID30101463
Molecular FormulaC24H18N4O6
Molecular Weight458.43 g/mol
Exact Mass458.12
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate
SMILESCc1cccc(C(=O)Nc2ccccc2C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C24H18N4O6/c1-15-5-4-6-17(13-15)22(29)25-20-8-3-2-7-19(20)24(30)33-14-21-26-27-23(34-21)16-9-11-18(12-10-16)28(31)32/h2-13H,14H2,1H3,(H,25,29)
InChIKeyZLKWGAVAIGOQMX-UHFFFAOYSA-N
XLogP4.56
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.56
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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968214
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499325
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chlorobenzoyl)amino]benzoate
CID 30221026
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
CID 86887026
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
CID 35779220
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
CID 7980561
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 55475604
benzyl 2-[(3-methylbenzoyl)amino]benzoate
CID 956272
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate
CID 55552511
2-[(3-methylbenzoyl)amino]-N-(2-methyl-5-nitrophenyl)benzamide
CID 78794488
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-methylbenzoyl)amino]benzoate
CID 55533338
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55403913

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate (CID 30101463) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate is Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate?
The InChIKey is ZLKWGAVAIGOQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O6/c1-15-5-4-6-17(13-15)22(29)25-20-8-3-2-7-19(20)24(30)33-14-21-26-27-23(34-21)16-9-11-18(12-10-16)28(31)32/h2-13H,14H2,1H3,(H,25,29).
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate has a molecular weight of 458.43 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 30101463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).