2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid

C17H9F5O4 — CID 22613104

IUPAC2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(Cc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C17H9F5O4/c18-12-9(13(19)15(21)16(22)14(12)20)5-7-2-1-3-8(4-7)10(23)6-11(24)17(25)26/h1-4H,5-6H2,(H,25,26)
InChIKeyXYCOYROBQVSBIC-UHFFFAOYSA-N
MW372.25 g/mol
LogP3.20
Rot. Bonds6

About 2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid

2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid (PubChem CID 22613104) has the molecular formula C17H9F5O4 and a molecular weight of 372.25 g/mol. Its IUPAC name is 2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid
PubChem CID22613104
Molecular FormulaC17H9F5O4
Molecular Weight372.25 g/mol
Exact Mass372.04
IUPAC Name2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(Cc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C17H9F5O4/c18-12-9(13(19)15(21)16(22)14(12)20)5-7-2-1-3-8(4-7)10(23)6-11(24)17(25)26/h1-4H,5-6H2,(H,25,26)
InChIKeyXYCOYROBQVSBIC-UHFFFAOYSA-N
XLogP3.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 53.20
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid with MolForge

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Related Compounds

4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613056
4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613019
2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid
CID 22613120
2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
CID 22613036
4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613025
4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 510635
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
3-(3-ethylphenyl)-3-oxopropanoic acid
CID 55267512
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 91935361
4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid
CID 22613233
3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid
CID 116927130

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid (CID 22613104) is 2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid is O=C(O)C(=O)CC(=O)c1cccc(Cc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid?
The InChIKey is XYCOYROBQVSBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F5O4/c18-12-9(13(19)15(21)16(22)14(12)20)5-7-2-1-3-8(4-7)10(23)6-11(24)17(25)26/h1-4H,5-6H2,(H,25,26).
What are the key properties of 2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid?
2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid has a molecular weight of 372.25 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 22613104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).