(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one

C22H19N3O — CID 39428563

IUPAC(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccccc1)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C22H19N3O/c1-17(16-22(26)18-8-4-2-5-9-18)23-19-12-14-21(15-13-19)25-24-20-10-6-3-7-11-20/h2-16,23H,1H3/b17-16+,25-24+
InChIKeyHACQMFQDGUEMMR-CPXJLSPNSA-N
MW341.41 g/mol
LogP6.30
Rot. Bonds6

About (E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one

(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one (PubChem CID 39428563) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is (E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one
PubChem CID39428563
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccccc1)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C22H19N3O/c1-17(16-22(26)18-8-4-2-5-9-18)23-19-12-14-21(15-13-19)25-24-20-10-6-3-7-11-20/h2-16,23H,1H3/b17-16+,25-24+
InChIKeyHACQMFQDGUEMMR-CPXJLSPNSA-N
XLogP6.30
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
N-[4-(4-phenyldiazenylphenyl)phenyl]acetamide
CID 2749691
(E)-3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 6311790
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 5244716
3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
CID 896427
2-methyl-N-(4-phenyldiazenylphenyl)but-2-enamide
CID 175260592
(E)-1-phenyl-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346357
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
CID 177395416
N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 21498516
1-(4-chlorophenyl)-3-(4-phenyldiazenylphenyl)urea
CID 4677729

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one (CID 39428563) is (E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one is C/C(=C\C(=O)c1ccccc1)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of (E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one?
The InChIKey is HACQMFQDGUEMMR-CPXJLSPNSA-N. The full InChI is InChI=1S/C22H19N3O/c1-17(16-22(26)18-8-4-2-5-9-18)23-19-12-14-21(15-13-19)25-24-20-10-6-3-7-11-20/h2-16,23H,1H3/b17-16+,25-24+.
What are the key properties of (E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one?
(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one has a molecular weight of 341.41 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one is sourced from PubChem (CID 39428563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).