[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate

C21H23ClN2O5 — CID 7133198

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)c1C
InChIInChI=1S/C21H23ClN2O5/c1-12(2)19(15-6-8-16(22)9-7-15)21(26)29-11-18(25)23-20-14(4)13(3)5-10-17(20)24(27)28/h5-10,12,19H,11H2,1-4H3,(H,23,25)/t19-/m1/s1
InChIKeyWWEGDXPSMZQFTK-LJQANCHMSA-N
MW418.88 g/mol
LogP4.79
Rot. Bonds7

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7133198) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7133198
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)c1C
InChIInChI=1S/C21H23ClN2O5/c1-12(2)19(15-6-8-16(22)9-7-15)21(26)29-11-18(25)23-20-14(4)13(3)5-10-17(20)24(27)28/h5-10,12,19H,11H2,1-4H3,(H,23,25)/t19-/m1/s1
InChIKeyWWEGDXPSMZQFTK-LJQANCHMSA-N
XLogP4.79
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.79
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-nitroanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133437
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864360
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133424
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654063
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191599
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133431
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 7571064
2-(2-chlorophenoxy)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7815730
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209293
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8709670

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7133198) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate is Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is WWEGDXPSMZQFTK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-12(2)19(15-6-8-16(22)9-7-15)21(26)29-11-18(25)23-20-14(4)13(3)5-10-17(20)24(27)28/h5-10,12,19H,11H2,1-4H3,(H,23,25)/t19-/m1/s1.
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 418.88 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7133198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).