methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate

C19H17F2NO4 — CID 90685530

IUPACmethyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(C)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H17F2NO4/c1-22(17(24)11-16(23)19(25)26-2)18(12-3-7-14(20)8-4-12)13-5-9-15(21)10-6-13/h3-10,18H,11H2,1-2H3
InChIKeyBNYADMJUXXPGKK-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.64
Rot. Bonds6

About methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate

methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate (PubChem CID 90685530) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate
PubChem CID90685530
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Namemethyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(C)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H17F2NO4/c1-22(17(24)11-16(23)19(25)26-2)18(12-3-7-14(20)8-4-12)13-5-9-15(21)10-6-13/h3-10,18H,11H2,1-2H3
InChIKeyBNYADMJUXXPGKK-UHFFFAOYSA-N
XLogP2.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.64
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'}

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Related Compounds

4-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
Tert-butyl 4-[3-(2,4-difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505584
tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)allyl]-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 6478559
N,N-Dibenzyl-2-oxo-succinamic acid
CID 504938
N-Benzyl-2-oxo-N-phenethyl-succinamic acid
CID 504939
tert-Butyl 4-[benzyl(3-phenylpropyl)amino]-2,4-dioxobutanoate
CID 505547
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
Methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoate
CID 132462868
4-[(4-Fluorophenyl)methyl-[(2-phenylcyclopropyl)methyl]amino]-2,4-dioxobutanoic acid
CID 9947494

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate (CID 90685530) is methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N(C)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate?
The InChIKey is BNYADMJUXXPGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO4/c1-22(17(24)11-16(23)19(25)26-2)18(12-3-7-14(20)8-4-12)13-5-9-15(21)10-6-13/h3-10,18H,11H2,1-2H3.
What are the key properties of methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate?
methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate has a molecular weight of 361.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate is sourced from PubChem (CID 90685530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).