4-[3-(3-fluorophenyl)propanoyl]benzoic acid

C16H13FO3 — CID 82123939

IUPAC4-[3-(3-fluorophenyl)propanoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)CCc2cccc(F)c2)cc1
InChIInChI=1S/C16H13FO3/c17-14-3-1-2-11(10-14)4-9-15(18)12-5-7-13(8-6-12)16(19)20/h1-3,5-8,10H,4,9H2,(H,19,20)
InChIKeyKITBMNASPXXVKY-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.34
Rot. Bonds5

About 4-[3-(3-fluorophenyl)propanoyl]benzoic acid

4-[3-(3-fluorophenyl)propanoyl]benzoic acid (PubChem CID 82123939) has the molecular formula C16H13FO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)propanoyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)propanoyl]benzoic acid
PubChem CID82123939
Molecular FormulaC16H13FO3
Molecular Weight272.28 g/mol
Exact Mass272.08
IUPAC Name4-[3-(3-fluorophenyl)propanoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)CCc2cccc(F)c2)cc1
InChIInChI=1S/C16H13FO3/c17-14-3-1-2-11(10-14)4-9-15(18)12-5-7-13(8-6-12)16(19)20/h1-3,5-8,10H,4,9H2,(H,19,20)
InChIKeyKITBMNASPXXVKY-UHFFFAOYSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-aminophenyl)-3-(3-fluorophenyl)propan-1-one
CID 82117867
3-(3-chlorophenyl)-1-(3-fluorophenyl)propan-1-one
CID 24726035
4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
CID 108901120
2-(3-fluorophenyl)-1-(4-sulfanylphenyl)ethanone
CID 155354849
4-[[2-(3-fluorophenyl)acetyl]amino]benzoic acid
CID 18070264
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3-phenylpropan-1-one
CID 146006671
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)propan-1-one
CID 24726448
3-(3-fluorophenyl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 167657587
3-(3-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 24726034
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
3-(3-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 24725664
4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
CID 119165629

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)propanoyl]benzoic acid?
The IUPAC name of 4-[3-(3-fluorophenyl)propanoyl]benzoic acid (CID 82123939) is 4-[3-(3-fluorophenyl)propanoyl]benzoic acid.
What is the SMILES notation for 4-[3-(3-fluorophenyl)propanoyl]benzoic acid?
The canonical SMILES for 4-[3-(3-fluorophenyl)propanoyl]benzoic acid is O=C(O)c1ccc(C(=O)CCc2cccc(F)c2)cc1.
What is the InChIKey of 4-[3-(3-fluorophenyl)propanoyl]benzoic acid?
The InChIKey is KITBMNASPXXVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3/c17-14-3-1-2-11(10-14)4-9-15(18)12-5-7-13(8-6-12)16(19)20/h1-3,5-8,10H,4,9H2,(H,19,20).
What are the key properties of 4-[3-(3-fluorophenyl)propanoyl]benzoic acid?
4-[3-(3-fluorophenyl)propanoyl]benzoic acid has a molecular weight of 272.28 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)propanoyl]benzoic acid is sourced from PubChem (CID 82123939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).