2-(4-benzoylphenyl)butanoic acid

C17H16O3 — CID 22621594

IUPAC2-(4-benzoylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16O3/c1-2-15(17(19)20)12-8-10-14(11-9-12)16(18)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3,(H,19,20)
InChIKeyGTVQLCITSHHVSV-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.50
Rot. Bonds5

About 2-(4-benzoylphenyl)butanoic acid

2-(4-benzoylphenyl)butanoic acid (PubChem CID 22621594) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-benzoylphenyl)butanoic acid
PubChem CID22621594
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name2-(4-benzoylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16O3/c1-2-15(17(19)20)12-8-10-14(11-9-12)16(18)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3,(H,19,20)
InChIKeyGTVQLCITSHHVSV-UHFFFAOYSA-N
XLogP3.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-naphthalen-2-ylbutanoic acid
CID 27266
2-(4-nitrosophenyl)butanoic acid
CID 175674505
phenyl-[4-(1-tellanylethyl)phenyl]methanone
CID 174989936
benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 157456534
benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;chloromethane
CID 159084487
(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid
CID 92953781
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
4-ethyl-2-phenylhexanoic acid
CID 81009184

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenyl)butanoic acid?
The IUPAC name of 2-(4-benzoylphenyl)butanoic acid (CID 22621594) is 2-(4-benzoylphenyl)butanoic acid.
What is the SMILES notation for 2-(4-benzoylphenyl)butanoic acid?
The canonical SMILES for 2-(4-benzoylphenyl)butanoic acid is CCC(C(=O)O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(4-benzoylphenyl)butanoic acid?
The InChIKey is GTVQLCITSHHVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-2-15(17(19)20)12-8-10-14(11-9-12)16(18)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3,(H,19,20).
What are the key properties of 2-(4-benzoylphenyl)butanoic acid?
2-(4-benzoylphenyl)butanoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenyl)butanoic acid is sourced from PubChem (CID 22621594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).