[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

C23H27N3O7 — CID 4639418

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCOc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N3O7/c1-14-10-18(26(30)31)19(32-5)11-17(14)25-20(27)13-33-21(28)12-24-22(29)15-6-8-16(9-7-15)23(2,3)4/h6-11H,12-13H2,1-5H3,(H,24,29)(H,25,27)
InChIKeyJKOZAFHSOZOZBJ-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.12
Rot. Bonds8

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 4639418) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID4639418
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCOc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N3O7/c1-14-10-18(26(30)31)19(32-5)11-17(14)25-20(27)13-33-21(28)12-24-22(29)15-6-8-16(9-7-15)23(2,3)4/h6-11H,12-13H2,1-5H3,(H,24,29)(H,25,27)
InChIKeyJKOZAFHSOZOZBJ-UHFFFAOYSA-N
XLogP3.12
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
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-ethoxyacetate
CID 4874977
[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-(4-methoxyphenyl)acetate
CID 4223376
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571841
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 3988697
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8551940
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 4315208
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010582
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 42012447
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526792
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (CID 4639418) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is JKOZAFHSOZOZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-14-10-18(26(30)31)19(32-5)11-17(14)25-20(27)13-33-21(28)12-24-22(29)15-6-8-16(9-7-15)23(2,3)4/h6-11H,12-13H2,1-5H3,(H,24,29)(H,25,27).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 457.48 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 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-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 4639418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).