4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid

C17H12F2O4 — CID 22613056

IUPAC4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(Cc2ccc(F)cc2F)c1
InChIInChI=1S/C17H12F2O4/c18-13-5-4-11(14(19)8-13)6-10-2-1-3-12(7-10)15(20)9-16(21)17(22)23/h1-5,7-8H,6,9H2,(H,22,23)
InChIKeyBOZGGWBERIAIQB-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.78
Rot. Bonds6

About 4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid

4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid (PubChem CID 22613056) has the molecular formula C17H12F2O4 and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
PubChem CID22613056
Molecular FormulaC17H12F2O4
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(Cc2ccc(F)cc2F)c1
InChIInChI=1S/C17H12F2O4/c18-13-5-4-11(14(19)8-13)6-10-2-1-3-12(7-10)15(20)9-16(21)17(22)23/h1-5,7-8H,6,9H2,(H,22,23)
InChIKeyBOZGGWBERIAIQB-UHFFFAOYSA-N
XLogP2.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.78
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

4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613019
2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid
CID 22613104
2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid
CID 22613120
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
CID 22613036
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
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
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
2-(2,4-difluorophenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 105085149

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid (CID 22613056) is 4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cccc(Cc2ccc(F)cc2F)c1.
What is the InChIKey of 4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid?
The InChIKey is BOZGGWBERIAIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O4/c18-13-5-4-11(14(19)8-13)6-10-2-1-3-12(7-10)15(20)9-16(21)17(22)23/h1-5,7-8H,6,9H2,(H,22,23).
What are the key properties of 4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid?
4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid has a molecular weight of 318.28 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 22613056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).