2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide

C23H18N4O6 — CID 50745972

IUPAC2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H18N4O6/c1-31-18-12-6-15(7-13-18)22-25-23(33-26-22)19-4-2-3-5-20(19)32-14-21(28)24-16-8-10-17(11-9-16)27(29)30/h2-13H,14H2,1H3,(H,24,28)
InChIKeyDSAPIQCCLUKKCZ-UHFFFAOYSA-N
MW446.42 g/mol
LogP4.34
Rot. Bonds8

About 2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide

2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide (PubChem CID 50745972) has the molecular formula C23H18N4O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is 2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide
PubChem CID50745972
Molecular FormulaC23H18N4O6
Molecular Weight446.42 g/mol
Exact Mass446.12
IUPAC Name2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H18N4O6/c1-31-18-12-6-15(7-13-18)22-25-23(33-26-22)19-4-2-3-5-20(19)32-14-21(28)24-16-8-10-17(11-9-16)27(29)30/h2-13H,14H2,1H3,(H,24,28)
InChIKeyDSAPIQCCLUKKCZ-UHFFFAOYSA-N
XLogP4.34
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 54.34
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

N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-(2-nitrophenoxy)acetamide
CID 30331766
2-[2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-phenylacetamide
CID 45032585
N-(4-fluorophenyl)-2-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 50746047
N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 17052763
N-(4-methoxyphenyl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 25237937
N-(4-methoxyphenyl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 46266503
2-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 50745782
2-[2-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 45032609
2-(4-methoxyphenyl)-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 3425643
N-(2-ethoxyphenyl)-2-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 50746036
N-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-phenylacetamide
CID 50747785
2-(3,5-dimethylphenoxy)-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 30331365

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide (CID 50745972) is 2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide is COc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide?
The InChIKey is DSAPIQCCLUKKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O6/c1-31-18-12-6-15(7-13-18)22-25-23(33-26-22)19-4-2-3-5-20(19)32-14-21(28)24-16-8-10-17(11-9-16)27(29)30/h2-13H,14H2,1H3,(H,24,28).
What are the key properties of 2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide?
2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide has a molecular weight of 446.42 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 50745972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).