[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate

C24H22N2O5 — CID 8752596

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c1C
InChIInChI=1S/C24H22N2O5/c1-16-12-13-21(26(29)30)23(17(16)2)25-22(27)15-31-24(28)20-11-7-6-10-19(20)14-18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyCAYVIYQNJMSXEI-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.60
Rot. Bonds7

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate (PubChem CID 8752596) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate
PubChem CID8752596
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c1C
InChIInChI=1S/C24H22N2O5/c1-16-12-13-21(26(29)30)23(17(16)2)25-22(27)15-31-24(28)20-11-7-6-10-19(20)14-18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyCAYVIYQNJMSXEI-UHFFFAOYSA-N
XLogP4.60
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.60
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-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724271
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838136
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7775989
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2338198
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984536
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864360
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2335829
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654063

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate (CID 8752596) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate is Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is CAYVIYQNJMSXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-16-12-13-21(26(29)30)23(17(16)2)25-22(27)15-31-24(28)20-11-7-6-10-19(20)14-18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3,(H,25,27).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 418.45 g/mol, XLogP of 4.60, 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] 2-benzylbenzoate is sourced from PubChem (CID 8752596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).