methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate

C20H20FNO4 — CID 91150328

IUPACmethyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)C(C)c1ccccc1
InChIInChI=1S/C20H20FNO4/c1-14(16-6-4-3-5-7-16)22(13-15-8-10-17(21)11-9-15)19(24)12-18(23)20(25)26-2/h3-11,14H,12-13H2,1-2H3
InChIKeyAVXJSBWPZJXYOG-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.05
Rot. Bonds7

About methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate

methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate (PubChem CID 91150328) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate
PubChem CID91150328
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namemethyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)C(C)c1ccccc1
InChIInChI=1S/C20H20FNO4/c1-14(16-6-4-3-5-7-16)22(13-15-8-10-17(21)11-9-15)19(24)12-18(23)20(25)26-2/h3-11,14H,12-13H2,1-2H3
InChIKeyAVXJSBWPZJXYOG-UHFFFAOYSA-N
XLogP3.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
Methyl 4-(benzyl{2-[benzyl(4-methoxy-4-oxobutanoyl)amino]ethyl}amino)-4-oxobutanoate
CID 2835079
4-[Isopropyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
CID 504887
N,N-Dibenzyl-2-oxo-succinamic acid
CID 504938
N-Benzyl-2-oxo-N-phenethyl-succinamic acid
CID 504939
4-[Benzyl(isopentyl)amino]-2,4-dioxo-butanoic acid
CID 504943
tert-Butyl 4-[benzyl(3-phenylpropyl)amino]-2,4-dioxobutanoate
CID 505547
Tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate
CID 505548
tert-butyl 4-[benzyl-[(E)-cinnamyl]amino]-2,4-dioxo-butanoate
CID 6478557
dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 11222985
methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
CID 42691560
methyl 4-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
CID 42691562

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate (CID 91150328) is methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)C(C)c1ccccc1.
What is the InChIKey of methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate?
The InChIKey is AVXJSBWPZJXYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-14(16-6-4-3-5-7-16)22(13-15-8-10-17(21)11-9-15)19(24)12-18(23)20(25)26-2/h3-11,14H,12-13H2,1-2H3.
What are the key properties of methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate?
methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate has a molecular weight of 357.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2,4-dioxobutanoate is sourced from PubChem (CID 91150328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).