[(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate

C23H16BrN3O6 — CID 42524266

IUPAC[(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate
SMILESN#Cc1ccc(OCC(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cc1
InChIInChI=1S/C23H16BrN3O6/c24-19-12-17(27(30)31)8-11-20(19)26-23(29)22(16-4-2-1-3-5-16)33-21(28)14-32-18-9-6-15(13-25)7-10-18/h1-12,22H,14H2,(H,26,29)/t22-/m1/s1
InChIKeyXDBITAKWLRGWRO-JOCHJYFZSA-N
MW510.30 g/mol
LogP4.53
Rot. Bonds8

About [(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate

[(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate (PubChem CID 42524266) has the molecular formula C23H16BrN3O6 and a molecular weight of 510.30 g/mol. Its IUPAC name is [(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate
PubChem CID42524266
Molecular FormulaC23H16BrN3O6
Molecular Weight510.30 g/mol
Exact Mass509.02
IUPAC Name[(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate
SMILESN#Cc1ccc(OCC(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cc1
InChIInChI=1S/C23H16BrN3O6/c24-19-12-17(27(30)31)8-11-20(19)26-23(29)22(16-4-2-1-3-5-16)33-21(28)14-32-18-9-6-15(13-25)7-10-18/h1-12,22H,14H2,(H,26,29)/t22-/m1/s1
InChIKeyXDBITAKWLRGWRO-JOCHJYFZSA-N
XLogP4.53
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.30
LogP ≤ 54.53
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'}

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Related Compounds

[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23741453
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 55367362
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4616603
(2-oxo-1,2-diphenylethyl) 2-(4-cyanophenoxy)acetate
CID 23990439
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 7843330
[(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 98410096
[(1R)-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 9140873
(2R)-N-(2-bromo-4-nitrophenyl)-2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-phenylacetamide
CID 25361593
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 7716921
(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate
CID 1242292
[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770703

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate (CID 42524266) is [(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate is N#Cc1ccc(OCC(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate?
The InChIKey is XDBITAKWLRGWRO-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H16BrN3O6/c24-19-12-17(27(30)31)8-11-20(19)26-23(29)22(16-4-2-1-3-5-16)33-21(28)14-32-18-9-6-15(13-25)7-10-18/h1-12,22H,14H2,(H,26,29)/t22-/m1/s1.
What are the key properties of [(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate?
[(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate has a molecular weight of 510.30 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 42524266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).