[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate

C18H15BrN2O6 — CID 2839550

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15BrN2O6/c19-13-3-1-12(2-4-13)16(22)11-27-18(24)10-9-17(23)20-14-5-7-15(8-6-14)21(25)26/h1-8H,9-11H2,(H,20,23)
InChIKeyGSNWOABCJULMKC-UHFFFAOYSA-N
MW435.23 g/mol
LogP3.50
Rot. Bonds8

About [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate

[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate (PubChem CID 2839550) has the molecular formula C18H15BrN2O6 and a molecular weight of 435.23 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
PubChem CID2839550
Molecular FormulaC18H15BrN2O6
Molecular Weight435.23 g/mol
Exact Mass434.01
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15BrN2O6/c19-13-3-1-12(2-4-13)16(22)11-27-18(24)10-9-17(23)20-14-5-7-15(8-6-14)21(25)26/h1-8H,9-11H2,(H,20,23)
InChIKeyGSNWOABCJULMKC-UHFFFAOYSA-N
XLogP3.50
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 53.50
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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Related Compounds

phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
CID 4239483
(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
CID 2935824
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 3543719
[2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4226196
[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate
CID 3430720
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate
CID 4593726
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate
CID 2291760
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
CID 3279229

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate (CID 2839550) is [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate is O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate?
The InChIKey is GSNWOABCJULMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O6/c19-13-3-1-12(2-4-13)16(22)11-27-18(24)10-9-17(23)20-14-5-7-15(8-6-14)21(25)26/h1-8H,9-11H2,(H,20,23).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate has a molecular weight of 435.23 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 2839550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).