[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate

C23H20BrN3O5 — CID 4642443

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)c1
InChIInChI=1S/C23H20BrN3O5/c1-26(2)17-10-6-9-16(13-17)23(29)32-21(15-7-4-3-5-8-15)22(28)25-20-12-11-18(27(30)31)14-19(20)24/h3-14,21H,1-2H3,(H,25,28)
InChIKeyGLMSQMAUOJUUFA-UHFFFAOYSA-N
MW498.33 g/mol
LogP4.96
Rot. Bonds7

About [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate

[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate (PubChem CID 4642443) has the molecular formula C23H20BrN3O5 and a molecular weight of 498.33 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate
PubChem CID4642443
Molecular FormulaC23H20BrN3O5
Molecular Weight498.33 g/mol
Exact Mass497.06
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)c1
InChIInChI=1S/C23H20BrN3O5/c1-26(2)17-10-6-9-16(13-17)23(29)32-21(15-7-4-3-5-8-15)22(28)25-20-12-11-18(27(30)31)14-19(20)24/h3-14,21H,1-2H3,(H,25,28)
InChIKeyGLMSQMAUOJUUFA-UHFFFAOYSA-N
XLogP4.96
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate (CID 4642443) is [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)c1.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate?
The InChIKey is GLMSQMAUOJUUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O5/c1-26(2)17-10-6-9-16(13-17)23(29)32-21(15-7-4-3-5-8-15)22(28)25-20-12-11-18(27(30)31)14-19(20)24/h3-14,21H,1-2H3,(H,25,28).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate?
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate has a molecular weight of 498.33 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 4642443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).