2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid

C17H13FO4 — CID 157251929

IUPAC2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid
SMILESCC(=O)c1cc(CC(=O)c2ccccc2C(=O)O)ccc1F
InChIInChI=1S/C17H13FO4/c1-10(19)14-8-11(6-7-15(14)18)9-16(20)12-4-2-3-5-13(12)17(21)22/h2-8H,9H2,1H3,(H,21,22)
InChIKeyFOJFAZPSQXEWSL-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.15
Rot. Bonds5

About 2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid

2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid (PubChem CID 157251929) has the molecular formula C17H13FO4 and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid
PubChem CID157251929
Molecular FormulaC17H13FO4
Molecular Weight300.29 g/mol
Exact Mass300.08
IUPAC Name2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid
SMILESCC(=O)c1cc(CC(=O)c2ccccc2C(=O)O)ccc1F
InChIInChI=1S/C17H13FO4/c1-10(19)14-8-11(6-7-15(14)18)9-16(20)12-4-2-3-5-13(12)17(21)22/h2-8H,9H2,1H3,(H,21,22)
InChIKeyFOJFAZPSQXEWSL-UHFFFAOYSA-N
XLogP3.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid
CID 153291500
2-[2-[3-(hydroxymethyl)phenyl]acetyl]benzoic acid
CID 153222498
ethane;2-fluorobenzoic acid
CID 91182768
2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 159416871
2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 162224344
2-(3,4-difluorophenyl)-1-(2-propan-2-yloxyphenyl)ethanone
CID 115788644
2-[2-[4-(2-hydroxyacetyl)phenyl]acetyl]benzoic acid
CID 148651840
2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174398665
1-(2-fluoro-5-propan-2-ylphenyl)-2-phenylethanone
CID 83988494
2-[2-[4-(difluoromethoxy)phenyl]acetyl]benzoic acid
CID 147173854
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
2-(3-acetyl-4-fluorophenyl)-1-(5-fluoro-2-pyridinyl)ethanone;1-(5-amino-2-fluorophenyl)ethanone
CID 158154885

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid?
The IUPAC name of 2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid (CID 157251929) is 2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid.
What is the SMILES notation for 2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid?
The canonical SMILES for 2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid is CC(=O)c1cc(CC(=O)c2ccccc2C(=O)O)ccc1F.
What is the InChIKey of 2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid?
The InChIKey is FOJFAZPSQXEWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO4/c1-10(19)14-8-11(6-7-15(14)18)9-16(20)12-4-2-3-5-13(12)17(21)22/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid?
2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid has a molecular weight of 300.29 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid is sourced from PubChem (CID 157251929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).