phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate

C24H19NO4 — CID 39753581

IUPACphenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate
SMILESO=C(/C=C\C(=O)N(c1ccccc1)c1ccccc1)OCC(=O)c1ccccc1
InChIInChI=1S/C24H19NO4/c26-22(19-10-4-1-5-11-19)18-29-24(28)17-16-23(27)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17H,18H2/b17-16-
InChIKeyXKIJKNQELWNVLP-MSUUIHNZSA-N
MW385.42 g/mol
LogP4.33
Rot. Bonds7

About phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate

phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate (PubChem CID 39753581) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate.

Molecular Properties

Compound Namephenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate
PubChem CID39753581
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Namephenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate
SMILESO=C(/C=C\C(=O)N(c1ccccc1)c1ccccc1)OCC(=O)c1ccccc1
InChIInChI=1S/C24H19NO4/c26-22(19-10-4-1-5-11-19)18-29-24(28)17-16-23(27)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17H,18H2/b17-16-
InChIKeyXKIJKNQELWNVLP-MSUUIHNZSA-N
XLogP4.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 4-(methylamino)but-2-enoate
CID 141055627
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
ethyl (Z)-4-(N-methylanilino)-4-oxobut-2-enoate
CID 6152798
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340
(Z)-N,N-diphenylpent-2-enamide
CID 163563011
2-phenacyloxy-1-phenylethanone
CID 12781821
O-phenacyl N,N-dimethylcarbamothioate
CID 88793573
phenacyl 3-(dimethylamino)benzoate
CID 624872
4-oxo-N,N,4-triphenylbutanamide
CID 11695603
3-amino-4-oxo-4-phenacyloxybutanoic acid
CID 71344566
(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid
CID 15736548

Frequently Asked Questions

What is the IUPAC name of phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate?
The IUPAC name of phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate (CID 39753581) is phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate.
What is the SMILES notation for phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate?
The canonical SMILES for phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate is O=C(/C=C\C(=O)N(c1ccccc1)c1ccccc1)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate?
The InChIKey is XKIJKNQELWNVLP-MSUUIHNZSA-N. The full InChI is InChI=1S/C24H19NO4/c26-22(19-10-4-1-5-11-19)18-29-24(28)17-16-23(27)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17H,18H2/b17-16-.
What are the key properties of phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate?
phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate has a molecular weight of 385.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (Z)-4-oxo-4-(N-phenylanilino)but-2-enoate is sourced from PubChem (CID 39753581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).