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

C19H16N4O7 — CID 35779425

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H16N4O7/c1-28-15-8-4-12(5-9-15)18(25)20-10-17(24)29-11-16-21-22-19(30-16)13-2-6-14(7-3-13)23(26)27/h2-9H,10-11H2,1H3,(H,20,25)
InChIKeyVLTSPJZZWJCGSP-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.13
Rot. Bonds8

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate (PubChem CID 35779425) has the molecular formula C19H16N4O7 and a molecular weight of 412.36 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate
PubChem CID35779425
Molecular FormulaC19H16N4O7
Molecular Weight412.36 g/mol
Exact Mass412.10
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H16N4O7/c1-28-15-8-4-12(5-9-15)18(25)20-10-17(24)29-11-16-21-22-19(30-16)13-2-6-14(7-3-13)23(26)27/h2-9H,10-11H2,1H3,(H,20,25)
InChIKeyVLTSPJZZWJCGSP-UHFFFAOYSA-N
XLogP2.13
TPSA146.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-(4-methoxyphenoxy)butanoate
CID 7146997
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate
CID 9327949
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323817
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7881882
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284
[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 2-(3,4-dimethylphenoxy)acetate
CID 8922257
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 55304005
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate
CID 2968573
[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 166183592

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate (CID 35779425) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate is COc1ccc(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-methoxybenzoyl)amino]acetate?
The InChIKey is VLTSPJZZWJCGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O7/c1-28-15-8-4-12(5-9-15)18(25)20-10-17(24)29-11-16-21-22-19(30-16)13-2-6-14(7-3-13)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-methoxybenzoyl)amino]acetate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate has a molecular weight of 412.36 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 35779425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).