[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate

C22H17N3O7 — CID 18229162

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
SMILESCc1ccc(NC(=O)C(OC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17N3O7/c1-14-10-11-18(19(12-14)25(30)31)23-21(26)20(15-6-3-2-4-7-15)32-22(27)16-8-5-9-17(13-16)24(28)29/h2-13,20H,1H3,(H,23,26)
InChIKeyGTBJINNUXHVDKH-UHFFFAOYSA-N
MW435.39 g/mol
LogP4.35
Rot. Bonds7

About [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate (PubChem CID 18229162) has the molecular formula C22H17N3O7 and a molecular weight of 435.39 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
PubChem CID18229162
Molecular FormulaC22H17N3O7
Molecular Weight435.39 g/mol
Exact Mass435.11
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
SMILESCc1ccc(NC(=O)C(OC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17N3O7/c1-14-10-11-18(19(12-14)25(30)31)23-21(26)20(15-6-3-2-4-7-15)32-22(27)16-8-5-9-17(13-16)24(28)29/h2-13,20H,1H3,(H,23,26)
InChIKeyGTBJINNUXHVDKH-UHFFFAOYSA-N
XLogP4.35
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
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'}

Analyze [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 43024209
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
[(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
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 25352459
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 41065665
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate (CID 18229162) is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate is Cc1ccc(NC(=O)C(OC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate?
The InChIKey is GTBJINNUXHVDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O7/c1-14-10-11-18(19(12-14)25(30)31)23-21(26)20(15-6-3-2-4-7-15)32-22(27)16-8-5-9-17(13-16)24(28)29/h2-13,20H,1H3,(H,23,26).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate?
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate has a molecular weight of 435.39 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate is sourced from PubChem (CID 18229162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).