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

C23H17N3O6 — CID 3091548

IUPAC2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide
SMILESCc1ccccc1OCC(=O)Nc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C23H17N3O6/c1-14-5-2-3-8-19(14)32-13-20(27)24-15-9-11-16(12-10-15)25-22(28)17-6-4-7-18(26(30)31)21(17)23(25)29/h2-12H,13H2,1H3,(H,24,27)
InChIKeyOETRQQGPYSDSPP-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.72
Rot. Bonds6

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

2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide (PubChem CID 3091548) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide
PubChem CID3091548
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Name2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide
SMILESCc1ccccc1OCC(=O)Nc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C23H17N3O6/c1-14-5-2-3-8-19(14)32-13-20(27)24-15-9-11-16(12-10-15)25-22(28)17-6-4-7-18(26(30)31)21(17)23(25)29/h2-12H,13H2,1H3,(H,24,27)
InChIKeyOETRQQGPYSDSPP-UHFFFAOYSA-N
XLogP3.72
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.72
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

N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19168389
N-(4-acetylphenyl)-2-(2-nitrophenoxy)acetamide
CID 717260
N-(4-hydroxyphenyl)-2-(2-methylphenoxy)acetamide
CID 38113216
N-(4-ethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 717206
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide
CID 3091554
2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
CID 4597058
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
N-(4-imidazol-1-ylphenyl)-2-(2-nitrophenoxy)acetamide
CID 37239311
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide (CID 3091548) is 2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide is Cc1ccccc1OCC(=O)Nc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of 2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide?
The InChIKey is OETRQQGPYSDSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O6/c1-14-5-2-3-8-19(14)32-13-20(27)24-15-9-11-16(12-10-15)25-22(28)17-6-4-7-18(26(30)31)21(17)23(25)29/h2-12H,13H2,1H3,(H,24,27).
What are the key properties of 2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide?
2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide has a molecular weight of 431.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide is sourced from PubChem (CID 3091548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).