[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate

C24H22N2O6 — CID 43024209

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OC(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C24H22N2O6/c1-16-8-13-20(21(14-16)26(29)30)25-23(27)22(18-6-4-3-5-7-18)32-24(28)19-11-9-17(10-12-19)15-31-2/h3-14,22H,15H2,1-2H3,(H,25,27)
InChIKeyCZYDBKKZUWFOHG-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.59
Rot. Bonds8

About [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate (PubChem CID 43024209) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
PubChem CID43024209
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OC(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C24H22N2O6/c1-16-8-13-20(21(14-16)26(29)30)25-23(27)22(18-6-4-3-5-7-18)32-24(28)19-11-9-17(10-12-19)15-31-2/h3-14,22H,15H2,1-2H3,(H,25,27)
InChIKeyCZYDBKKZUWFOHG-UHFFFAOYSA-N
XLogP4.59
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.59
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

[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 7716921
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate
CID 46795182
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 98408077
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 42963206
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 41065665

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate (CID 43024209) is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OC(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)cc1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate?
The InChIKey is CZYDBKKZUWFOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-16-8-13-20(21(14-16)26(29)30)25-23(27)22(18-6-4-3-5-7-18)32-24(28)19-11-9-17(10-12-19)15-31-2/h3-14,22H,15H2,1-2H3,(H,25,27).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate?
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate has a molecular weight of 434.45 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 43024209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).