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

C19H16F3NO4 — CID 90863673

IUPACmethyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C19H16F3NO4/c1-27-19(26)17(24)9-18(25)23(10-12-2-5-14(20)6-3-12)11-13-4-7-15(21)8-16(13)22/h2-8H,9-11H2,1H3
InChIKeyVDBHNCGZLUMQET-UHFFFAOYSA-N
MW379.33 g/mol
LogP2.76
Rot. Bonds7

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

methyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate (PubChem CID 90863673) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is methyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
PubChem CID90863673
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Namemethyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C19H16F3NO4/c1-27-19(26)17(24)9-18(25)23(10-12-2-5-14(20)6-3-12)11-13-4-7-15(21)8-16(13)22/h2-8H,9-11H2,1H3
InChIKeyVDBHNCGZLUMQET-UHFFFAOYSA-N
XLogP2.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 52.76
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
Methyl 4-(benzyl{2-[benzyl(4-methoxy-4-oxobutanoyl)amino]ethyl}amino)-4-oxobutanoate
CID 2835079
3-[(3,4-Difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid
CID 75383614
methyl 4-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoate
CID 118731940
Methyl 4-(cinnamyl(4-fluorobenzyl)amino)butanoate
CID 122529882
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate (CID 90863673) is methyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1F.
What is the InChIKey of methyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
The InChIKey is VDBHNCGZLUMQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4/c1-27-19(26)17(24)9-18(25)23(10-12-2-5-14(20)6-3-12)11-13-4-7-15(21)8-16(13)22/h2-8H,9-11H2,1H3.
What are the key properties of methyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
methyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate has a molecular weight of 379.33 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate is sourced from PubChem (CID 90863673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).