N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide

C20H20FNO2 — CID 77225367

IUPACN-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide
SMILESCC(C)(CNC(=O)C(=O)C=Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO2/c1-20(2,16-9-11-17(21)12-10-16)14-22-19(24)18(23)13-8-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,22,24)
InChIKeyGZIXQGUVXZHWIE-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.50
Rot. Bonds6

About N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide

N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide (PubChem CID 77225367) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide
PubChem CID77225367
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC NameN-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide
SMILESCC(C)(CNC(=O)C(=O)C=Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO2/c1-20(2,16-9-11-17(21)12-10-16)14-22-19(24)18(23)13-8-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,22,24)
InChIKeyGZIXQGUVXZHWIE-UHFFFAOYSA-N
XLogP3.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide
CID 67097750
N-ethyl-2-oxo-4-phenylbut-3-enamide
CID 57196794
methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142658
(E)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenylbut-3-enamide
CID 70156317
1-ethyl-3-[2-(4-fluorophenyl)-2-methylpropyl]-1-phenylurea
CID 113213383
N-[2-(4-fluorophenyl)-2-methylpropyl]-4-hydroxybutanamide
CID 115163181
1-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-phenylpropyl)urea
CID 113213370
(2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide
CID 110308997
3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122000714
methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174546
4-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673501
N-[2-(4-fluorophenyl)-2-methylpropyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 115182483

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide (CID 77225367) is N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide is CC(C)(CNC(=O)C(=O)C=Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide?
The InChIKey is GZIXQGUVXZHWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-20(2,16-9-11-17(21)12-10-16)14-22-19(24)18(23)13-8-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide?
N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide has a molecular weight of 325.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide is sourced from PubChem (CID 77225367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).