[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate

C21H22N2O7 — CID 9326953

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O7/c1-4-19(24)15-5-7-16(8-6-15)29-12-21(26)30-11-20(25)22-17-9-13(2)14(3)10-18(17)23(27)28/h5-10H,4,11-12H2,1-3H3,(H,22,25)
InChIKeyGTDSAXADFREWTJ-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.37
Rot. Bonds9

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate (PubChem CID 9326953) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
PubChem CID9326953
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O7/c1-4-19(24)15-5-7-16(8-6-15)29-12-21(26)30-11-20(25)22-17-9-13(2)14(3)10-18(17)23(27)28/h5-10H,4,11-12H2,1-3H3,(H,22,25)
InChIKeyGTDSAXADFREWTJ-UHFFFAOYSA-N
XLogP3.37
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.37
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-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7235176
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750973
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326721
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 18190903
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842445
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855164
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326061
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 4969587
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 4315208

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate (CID 9326953) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
The InChIKey is GTDSAXADFREWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-4-19(24)15-5-7-16(8-6-15)29-12-21(26)30-11-20(25)22-17-9-13(2)14(3)10-18(17)23(27)28/h5-10H,4,11-12H2,1-3H3,(H,22,25).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate has a molecular weight of 414.41 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 9326953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).