[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate

C20H22N2O5 — CID 7500942

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O5/c1-13-5-10-16(17(11-13)22(25)26)21-18(23)12-27-19(24)14-6-8-15(9-7-14)20(2,3)4/h5-11H,12H2,1-4H3,(H,21,23)
InChIKeyVFTBNXHKRJCSRB-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.00
Rot. Bonds5

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 7500942) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID7500942
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O5/c1-13-5-10-16(17(11-13)22(25)26)21-18(23)12-27-19(24)14-6-8-15(9-7-14)20(2,3)4/h5-11H,12H2,1-4H3,(H,21,23)
InChIKeyVFTBNXHKRJCSRB-UHFFFAOYSA-N
XLogP4.00
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991481
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7261163
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 35588003
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
2-(2-tert-butylphenoxy)-N-(4-methyl-2-nitrophenyl)acetamide
CID 19173234
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate (CID 7500942) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is VFTBNXHKRJCSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13-5-10-16(17(11-13)22(25)26)21-18(23)12-27-19(24)14-6-8-15(9-7-14)20(2,3)4/h5-11H,12H2,1-4H3,(H,21,23).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 370.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 7500942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).