[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate

C21H15Cl2N3O5 — CID 4038546

IUPAC[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15Cl2N3O5/c22-14-9-15(23)11-16(10-14)25-20(27)19(12-4-2-1-3-5-12)31-21(28)13-6-7-17(24)18(8-13)26(29)30/h1-11,19H,24H2,(H,25,27)
InChIKeyVZPIUXXZMMIPTQ-UHFFFAOYSA-N
MW460.27 g/mol
LogP5.02
Rot. Bonds6

About [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate

[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate (PubChem CID 4038546) has the molecular formula C21H15Cl2N3O5 and a molecular weight of 460.27 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
PubChem CID4038546
Molecular FormulaC21H15Cl2N3O5
Molecular Weight460.27 g/mol
Exact Mass459.04
IUPAC Name[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15Cl2N3O5/c22-14-9-15(23)11-16(10-14)25-20(27)19(12-4-2-1-3-5-12)31-21(28)13-6-7-17(24)18(8-13)26(29)30/h1-11,19H,24H2,(H,25,27)
InChIKeyVZPIUXXZMMIPTQ-UHFFFAOYSA-N
XLogP5.02
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.27
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 25418690
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 43012393
[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 25361943
4-amino-N-(3,5-dichlorophenyl)-3-nitrobenzamide
CID 60631186
[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2467611
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
CID 24569584
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
CID 46794981
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 7602121
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473790
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781535
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7891032

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate (CID 4038546) is [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?
The InChIKey is VZPIUXXZMMIPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O5/c22-14-9-15(23)11-16(10-14)25-20(27)19(12-4-2-1-3-5-12)31-21(28)13-6-7-17(24)18(8-13)26(29)30/h1-11,19H,24H2,(H,25,27).
What are the key properties of [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate has a molecular weight of 460.27 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 4038546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).