2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid

C18H13F3O4 — CID 22613120

IUPAC2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C18H13F3O4/c19-18(20,21)14-7-2-1-5-12(14)8-11-4-3-6-13(9-11)15(22)10-16(23)17(24)25/h1-7,9H,8,10H2,(H,24,25)
InChIKeyRBLYGGVGMYEEPN-UHFFFAOYSA-N
MW350.29 g/mol
LogP3.52
Rot. Bonds6

About 2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid

2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid (PubChem CID 22613120) has the molecular formula C18H13F3O4 and a molecular weight of 350.29 g/mol. Its IUPAC name is 2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid
PubChem CID22613120
Molecular FormulaC18H13F3O4
Molecular Weight350.29 g/mol
Exact Mass350.08
IUPAC Name2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C18H13F3O4/c19-18(20,21)14-7-2-1-5-12(14)8-11-4-3-6-13(9-11)15(22)10-16(23)17(24)25/h1-7,9H,8,10H2,(H,24,25)
InChIKeyRBLYGGVGMYEEPN-UHFFFAOYSA-N
XLogP3.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.52
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-[(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-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid
CID 22613104
3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid
CID 120552784
2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
CID 22613036
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
3-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 69380525
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
1-N-benzyl-3-N-[2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109054164
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
2,6-difluoro-N-[4-[[2-(trifluoromethyl)phenyl]methyl]phenyl]benzamide
CID 90393724
3-[[2-(trifluoromethyl)phenyl]methylamino]benzamide
CID 28650471

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid (CID 22613120) is 2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid is O=C(O)C(=O)CC(=O)c1cccc(Cc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid?
The InChIKey is RBLYGGVGMYEEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O4/c19-18(20,21)14-7-2-1-5-12(14)8-11-4-3-6-13(9-11)15(22)10-16(23)17(24)25/h1-7,9H,8,10H2,(H,24,25).
What are the key properties of 2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid?
2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid has a molecular weight of 350.29 g/mol, XLogP of 3.52, 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-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 22613120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).