3-hydroxybutyl 2-(3-benzoylphenyl)propanoate

C20H22O4 — CID 129318298

IUPAC3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
SMILESCC(O)CCOC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C20H22O4/c1-14(21)11-12-24-20(23)15(2)17-9-6-10-18(13-17)19(22)16-7-4-3-5-8-16/h3-10,13-15,21H,11-12H2,1-2H3
InChIKeyGOYUUIVEYJWDRM-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.34
Rot. Bonds7

About 3-hydroxybutyl 2-(3-benzoylphenyl)propanoate

3-hydroxybutyl 2-(3-benzoylphenyl)propanoate (PubChem CID 129318298) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-hydroxybutyl 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
PubChem CID129318298
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
SMILESCC(O)CCOC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C20H22O4/c1-14(21)11-12-24-20(23)15(2)17-9-6-10-18(13-17)19(22)16-7-4-3-5-8-16/h3-10,13-15,21H,11-12H2,1-2H3
InChIKeyGOYUUIVEYJWDRM-UHFFFAOYSA-N
XLogP3.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate
CID 169442762
2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate
CID 157445018
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutyl 2-(3-benzoylphenyl)propanoate?
The IUPAC name of 3-hydroxybutyl 2-(3-benzoylphenyl)propanoate (CID 129318298) is 3-hydroxybutyl 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for 3-hydroxybutyl 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for 3-hydroxybutyl 2-(3-benzoylphenyl)propanoate is CC(O)CCOC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 3-hydroxybutyl 2-(3-benzoylphenyl)propanoate?
The InChIKey is GOYUUIVEYJWDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-14(21)11-12-24-20(23)15(2)17-9-6-10-18(13-17)19(22)16-7-4-3-5-8-16/h3-10,13-15,21H,11-12H2,1-2H3.
What are the key properties of 3-hydroxybutyl 2-(3-benzoylphenyl)propanoate?
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate has a molecular weight of 326.39 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 129318298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).