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

C18H13FN4O6 — CID 7877472

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(F)cc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H13FN4O6/c19-13-5-1-11(2-6-13)17(25)20-9-16(24)28-10-15-21-22-18(29-15)12-3-7-14(8-4-12)23(26)27/h1-8H,9-10H2,(H,20,25)
InChIKeyPMGFLVSVYFUISS-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.26
Rot. Bonds7

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate (PubChem CID 7877472) has the molecular formula C18H13FN4O6 and a molecular weight of 400.32 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate
PubChem CID7877472
Molecular FormulaC18H13FN4O6
Molecular Weight400.32 g/mol
Exact Mass400.08
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(F)cc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H13FN4O6/c19-13-5-1-11(2-6-13)17(25)20-9-16(24)28-10-15-21-22-18(29-15)12-3-7-14(8-4-12)23(26)27/h1-8H,9-10H2,(H,20,25)
InChIKeyPMGFLVSVYFUISS-UHFFFAOYSA-N
XLogP2.26
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.26
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-fluorobenzoyl)amino]acetate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate (CID 7877472) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(F)cc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate?
The InChIKey is PMGFLVSVYFUISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O6/c19-13-5-1-11(2-6-13)17(25)20-9-16(24)28-10-15-21-22-18(29-15)12-3-7-14(8-4-12)23(26)27/h1-8H,9-10H2,(H,20,25).
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate has a molecular weight of 400.32 g/mol, XLogP of 2.26, 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-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 7877472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).