4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid

C17H13F2NO4 — CID 91164233

IUPAC4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H13F2NO4/c18-12-3-1-11(2-4-12)10-20(14-7-5-13(19)6-8-14)16(22)9-15(21)17(23)24/h1-8H,9-10H2,(H,23,24)
InChIKeyDGWREQJZFFRKKW-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.54
Rot. Bonds6

About 4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid

4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid (PubChem CID 91164233) has the molecular formula C17H13F2NO4 and a molecular weight of 333.29 g/mol. Its IUPAC name is 4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
PubChem CID91164233
Molecular FormulaC17H13F2NO4
Molecular Weight333.29 g/mol
Exact Mass333.08
IUPAC Name4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H13F2NO4/c18-12-3-1-11(2-4-12)10-20(14-7-5-13(19)6-8-14)16(22)9-15(21)17(23)24/h1-8H,9-10H2,(H,23,24)
InChIKeyDGWREQJZFFRKKW-UHFFFAOYSA-N
XLogP2.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.54
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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Related Compounds

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CID 504900
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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid (CID 91164233) is 4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
The InChIKey is DGWREQJZFFRKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4/c18-12-3-1-11(2-4-12)10-20(14-7-5-13(19)6-8-14)16(22)9-15(21)17(23)24/h1-8H,9-10H2,(H,23,24).
What are the key properties of 4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid has a molecular weight of 333.29 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 91164233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).