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

C21H15ClN4O7 — CID 43012393

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15ClN4O7/c22-15-11-14(25(29)30)7-9-17(15)24-20(27)19(12-4-2-1-3-5-12)33-21(28)13-6-8-16(23)18(10-13)26(31)32/h1-11,19H,23H2,(H,24,27)
InChIKeyVAKLOKQLVXRCCK-UHFFFAOYSA-N
MW470.83 g/mol
LogP4.28
Rot. Bonds7

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

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate (PubChem CID 43012393) has the molecular formula C21H15ClN4O7 and a molecular weight of 470.83 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
PubChem CID43012393
Molecular FormulaC21H15ClN4O7
Molecular Weight470.83 g/mol
Exact Mass470.06
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15ClN4O7/c22-15-11-14(25(29)30)7-9-17(15)24-20(27)19(12-4-2-1-3-5-12)33-21(28)13-6-8-16(23)18(10-13)26(31)32/h1-11,19H,23H2,(H,24,27)
InChIKeyVAKLOKQLVXRCCK-UHFFFAOYSA-N
XLogP4.28
TPSA167.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-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

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
CID 24569584
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 4038546
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 46538590
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792749
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 25418690
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 98415695
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
CID 46796455
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate (CID 43012393) is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?
The InChIKey is VAKLOKQLVXRCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O7/c22-15-11-14(25(29)30)7-9-17(15)24-20(27)19(12-4-2-1-3-5-12)33-21(28)13-6-8-16(23)18(10-13)26(31)32/h1-11,19H,23H2,(H,24,27).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate has a molecular weight of 470.83 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 43012393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).