[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate

C21H24N2O7 — CID 8526792

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCOc1cc(NC(=O)COC(=O)COc2ccccc2C(C)C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O7/c1-13(2)15-7-5-6-8-18(15)29-12-21(25)30-11-20(24)22-16-10-19(28-4)17(23(26)27)9-14(16)3/h5-10,13H,11-12H2,1-4H3,(H,22,24)
InChIKeyDZAIVYZNXIGSMD-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.60
Rot. Bonds9

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate (PubChem CID 8526792) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
PubChem CID8526792
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCOc1cc(NC(=O)COC(=O)COc2ccccc2C(C)C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O7/c1-13(2)15-7-5-6-8-18(15)29-12-21(25)30-11-20(24)22-16-10-19(28-4)17(23(26)27)9-14(16)3/h5-10,13H,11-12H2,1-4H3,(H,22,24)
InChIKeyDZAIVYZNXIGSMD-UHFFFAOYSA-N
XLogP3.60
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.60
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-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 4553049
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903826
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903856
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 3988697
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571841
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773052
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842445
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4223376
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8551940
N-(2-methoxy-5-nitrophenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 927147

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate (CID 8526792) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate is COc1cc(NC(=O)COC(=O)COc2ccccc2C(C)C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
The InChIKey is DZAIVYZNXIGSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-13(2)15-7-5-6-8-18(15)29-12-21(25)30-11-20(24)22-16-10-19(28-4)17(23(26)27)9-14(16)3/h5-10,13H,11-12H2,1-4H3,(H,22,24).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate has a molecular weight of 416.43 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 8526792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).