(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one

C17H15BrClNO — CID 39346824

IUPAC(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C17H15BrClNO/c1-11-3-5-13(6-4-11)17(21)9-12(2)20-16-8-7-14(19)10-15(16)18/h3-10,20H,1-2H3/b12-9+
InChIKeyWDYJCEHXMJPGPU-FMIVXFBMSA-N
MW364.67 g/mol
LogP5.61
Rot. Bonds4

About (E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one

(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one (PubChem CID 39346824) has the molecular formula C17H15BrClNO and a molecular weight of 364.67 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one
PubChem CID39346824
Molecular FormulaC17H15BrClNO
Molecular Weight364.67 g/mol
Exact Mass363.00
IUPAC Name(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C17H15BrClNO/c1-11-3-5-13(6-4-11)17(21)9-12(2)20-16-8-7-14(19)10-15(16)18/h3-10,20H,1-2H3/b12-9+
InChIKeyWDYJCEHXMJPGPU-FMIVXFBMSA-N
XLogP5.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.67
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one
CID 39388474
(E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one
CID 39346936
N-(2-bromo-4-chlorophenyl)-2,4-dimethylbenzamide
CID 81028266
N-(2-bromo-4-methylphenyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 108511860
N-(2-bromo-4-chlorophenyl)-3-hydroxy-4-methylbenzamide
CID 81271106
N-(2-bromo-4-chlorophenyl)-3-fluoro-5-methylbenzamide
CID 112699952
(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346904
2-amino-N-(2-bromo-4-chlorophenyl)-5-methylbenzamide
CID 81262086
(E)-N-(2-bromo-4-chlorophenyl)but-2-enamide
CID 81027410
(2-bromo-4-chlorophenyl)urea
CID 81003362
N-(2-bromo-4-chlorophenyl)-4-hydrazinyl-3-methylbenzamide
CID 81275140
N-(2-bromo-4-chlorophenyl)-6-methylpyridine-3-carboxamide
CID 81024583

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one?
The IUPAC name of (E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one (CID 39346824) is (E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one is C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(Cl)cc1Br.
What is the InChIKey of (E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one?
The InChIKey is WDYJCEHXMJPGPU-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H15BrClNO/c1-11-3-5-13(6-4-11)17(21)9-12(2)20-16-8-7-14(19)10-15(16)18/h3-10,20H,1-2H3/b12-9+.
What are the key properties of (E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one?
(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one has a molecular weight of 364.67 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 39346824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).