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

C19H16N4O6 — CID 24687737

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H16N4O6/c1-12-2-4-13(5-3-12)18(25)20-10-17(24)28-11-16-21-22-19(29-16)14-6-8-15(9-7-14)23(26)27/h2-9H,10-11H2,1H3,(H,20,25)
InChIKeyIOSFQXRLEYDSAC-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.43
Rot. Bonds7

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate (PubChem CID 24687737) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate
PubChem CID24687737
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H16N4O6/c1-12-2-4-13(5-3-12)18(25)20-10-17(24)28-11-16-21-22-19(29-16)14-6-8-15(9-7-14)23(26)27/h2-9H,10-11H2,1H3,(H,20,25)
InChIKeyIOSFQXRLEYDSAC-UHFFFAOYSA-N
XLogP2.43
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate (CID 24687737) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate?
The InChIKey is IOSFQXRLEYDSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c1-12-2-4-13(5-3-12)18(25)20-10-17(24)28-11-16-21-22-19(29-16)14-6-8-15(9-7-14)23(26)27/h2-9H,10-11H2,1H3,(H,20,25).
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate has a molecular weight of 396.36 g/mol, XLogP of 2.43, 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-[(4-methylbenzoyl)amino]acetate is sourced from PubChem (CID 24687737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).