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

C18H14F3NO4 — CID 90751653

IUPAC4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C18H14F3NO4/c19-13-4-1-11(2-5-13)9-22(17(24)8-16(23)18(25)26)10-12-3-6-14(20)7-15(12)21/h1-7H,8-10H2,(H,25,26)
InChIKeyJRMMUJVROYYKHW-UHFFFAOYSA-N
MW365.31 g/mol
LogP2.68
Rot. Bonds7

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

4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid (PubChem CID 90751653) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid
PubChem CID90751653
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Name4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C18H14F3NO4/c19-13-4-1-11(2-5-13)9-22(17(24)8-16(23)18(25)26)10-12-3-6-14(20)7-15(12)21/h1-7H,8-10H2,(H,25,26)
InChIKeyJRMMUJVROYYKHW-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid (CID 90751653) is 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1F.
What is the InChIKey of 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid?
The InChIKey is JRMMUJVROYYKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO4/c19-13-4-1-11(2-5-13)9-22(17(24)8-16(23)18(25)26)10-12-3-6-14(20)7-15(12)21/h1-7H,8-10H2,(H,25,26).
What are the key properties of 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid?
4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid has a molecular weight of 365.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 90751653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).