N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C23H16FN3O6 — CID 26999144

IUPACN-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H16FN3O6/c24-15-6-10-17(11-7-15)33-16-8-4-14(5-9-16)12-25-20(28)13-26-22(29)18-2-1-3-19(27(31)32)21(18)23(26)30/h1-11H,12-13H2,(H,25,28)
InChIKeyUVEXAOHLMMYKSS-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.44
Rot. Bonds7

About N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 26999144) has the molecular formula C23H16FN3O6 and a molecular weight of 449.39 g/mol. Its IUPAC name is N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID26999144
Molecular FormulaC23H16FN3O6
Molecular Weight449.39 g/mol
Exact Mass449.10
IUPAC NameN-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H16FN3O6/c24-15-6-10-17(11-7-15)33-16-8-4-14(5-9-16)12-25-20(28)13-26-22(29)18-2-1-3-19(27(31)32)21(18)23(26)30/h1-11H,12-13H2,(H,25,28)
InChIKeyUVEXAOHLMMYKSS-UHFFFAOYSA-N
XLogP3.44
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
CID 108745382
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108735916
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 27173719
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-(2,4-difluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2634629
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
2-[2-(4-fluorophenoxy)ethyl]-4-nitroisoindole-1,3-dione
CID 7233405
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate
CID 4858491
4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide
CID 108743913

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 26999144) is N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is UVEXAOHLMMYKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O6/c24-15-6-10-17(11-7-15)33-16-8-4-14(5-9-16)12-25-20(28)13-26-22(29)18-2-1-3-19(27(31)32)21(18)23(26)30/h1-11H,12-13H2,(H,25,28).
What are the key properties of N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 449.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 26999144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).