[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate

C21H24N2O6 — CID 7855424

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24N2O6/c1-14-5-8-16(23(26)27)11-18(14)22-19(24)12-29-20(25)13-28-17-9-6-15(7-10-17)21(2,3)4/h5-11H,12-13H2,1-4H3,(H,22,24)
InChIKeyKLGQVXUONFQJGH-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.76
Rot. Bonds7

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate (PubChem CID 7855424) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
PubChem CID7855424
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24N2O6/c1-14-5-8-16(23(26)27)11-18(14)22-19(24)12-29-20(25)13-28-17-9-6-15(7-10-17)21(2,3)4/h5-11H,12-13H2,1-4H3,(H,22,24)
InChIKeyKLGQVXUONFQJGH-UHFFFAOYSA-N
XLogP3.76
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.76
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'}

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Related Compounds

N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)acetamide
CID 695153
2-(4-iodophenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 55326089
methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7965140
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855552
2-(4-butan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 4959294
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705057
2-(3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 926865
2-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 883750
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2601605
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855530
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 918188
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate (CID 7855424) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate?
The InChIKey is KLGQVXUONFQJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-14-5-8-16(23(26)27)11-18(14)22-19(24)12-29-20(25)13-28-17-9-6-15(7-10-17)21(2,3)4/h5-11H,12-13H2,1-4H3,(H,22,24).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate has a molecular weight of 400.43 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 7855424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).