[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate

C20H20N2O7 — CID 31655035

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OCCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C20H20N2O7/c1-13-17(4-3-5-18(13)22(26)27)21-19(24)12-29-20(25)10-11-28-16-8-6-15(7-9-16)14(2)23/h3-9H,10-12H2,1-2H3,(H,21,24)
InChIKeyJAWKFZVXVPMSHH-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.06
Rot. Bonds9

About [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate (PubChem CID 31655035) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
PubChem CID31655035
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OCCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C20H20N2O7/c1-13-17(4-3-5-18(13)22(26)27)21-19(24)12-29-20(25)10-11-28-16-8-6-15(7-9-16)14(2)23/h3-9H,10-12H2,1-2H3,(H,21,24)
InChIKeyJAWKFZVXVPMSHH-UHFFFAOYSA-N
XLogP3.06
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196168
4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide
CID 31732776
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654745
N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 18190903
N-(2-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632166
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840675
[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196431
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
[2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196596
2-(3,4-dimethylphenoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2991740
2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate
CID 4946731
4-(2-ethoxyethoxy)-N-(2-methyl-3-nitrophenyl)benzamide
CID 17112581

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate (CID 31655035) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate is CC(=O)c1ccc(OCCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
The InChIKey is JAWKFZVXVPMSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-13-17(4-3-5-18(13)22(26)27)21-19(24)12-29-20(25)10-11-28-16-8-6-15(7-9-16)14(2)23/h3-9H,10-12H2,1-2H3,(H,21,24).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate has a molecular weight of 400.39 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate is sourced from PubChem (CID 31655035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).