4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one

C17H12BrF3N2O3 — CID 135432570

IUPAC4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one
SMILESCOc1ccc(/N=N/C(C(=O)C(F)(F)F)=C(O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H12BrF3N2O3/c1-26-13-8-6-12(7-9-13)22-23-14(16(25)17(19,20)21)15(24)10-2-4-11(18)5-3-10/h2-9,24H,1H3/b15-14?,23-22+
InChIKeyYLHSFZZHGOXELP-LQRVMXBWSA-N
MW429.19 g/mol
LogP5.60
Rot. Bonds5

About 4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one

4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one (PubChem CID 135432570) has the molecular formula C17H12BrF3N2O3 and a molecular weight of 429.19 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one
PubChem CID135432570
Molecular FormulaC17H12BrF3N2O3
Molecular Weight429.19 g/mol
Exact Mass428.00
IUPAC Name4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one
SMILESCOc1ccc(/N=N/C(C(=O)C(F)(F)F)=C(O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H12BrF3N2O3/c1-26-13-8-6-12(7-9-13)22-23-14(16(25)17(19,20)21)15(24)10-2-4-11(18)5-3-10/h2-9,24H,1H3/b15-14?,23-22+
InChIKeyYLHSFZZHGOXELP-LQRVMXBWSA-N
XLogP5.60
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.19
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-nitrophenyl)diazenyl]but-3-en-2-one
CID 135429787
(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one
CID 135521683
methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate
CID 152771285
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
CID 135412901
4-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 23509913
(3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one
CID 14024797
(E)-3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-1-phenylprop-2-en-1-one
CID 135548536
(E)-3-hydroxy-1-(4-methoxyphenyl)-2-phenyldiazenylprop-2-en-1-one
CID 135550150
1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135492645
(Z)-1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135529614
1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
CID 135496700

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one?
The IUPAC name of 4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one (CID 135432570) is 4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one?
The canonical SMILES for 4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one is COc1ccc(/N=N/C(C(=O)C(F)(F)F)=C(O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one?
The InChIKey is YLHSFZZHGOXELP-LQRVMXBWSA-N. The full InChI is InChI=1S/C17H12BrF3N2O3/c1-26-13-8-6-12(7-9-13)22-23-14(16(25)17(19,20)21)15(24)10-2-4-11(18)5-3-10/h2-9,24H,1H3/b15-14?,23-22+.
What are the key properties of 4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one?
4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one has a molecular weight of 429.19 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one is sourced from PubChem (CID 135432570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).