pentan-3-yl 2-(3-benzoylphenyl)propanoate

C21H24O3 — CID 44532743

IUPACpentan-3-yl 2-(3-benzoylphenyl)propanoate
SMILESCCC(CC)OC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H24O3/c1-4-19(5-2)24-21(23)15(3)17-12-9-13-18(14-17)20(22)16-10-7-6-8-11-16/h6-15,19H,4-5H2,1-3H3
InChIKeyLUPGDJUCOVTQOI-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.75
Rot. Bonds7

About pentan-3-yl 2-(3-benzoylphenyl)propanoate

pentan-3-yl 2-(3-benzoylphenyl)propanoate (PubChem CID 44532743) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is pentan-3-yl 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Namepentan-3-yl 2-(3-benzoylphenyl)propanoate
PubChem CID44532743
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Namepentan-3-yl 2-(3-benzoylphenyl)propanoate
SMILESCCC(CC)OC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H24O3/c1-4-19(5-2)24-21(23)15(3)17-12-9-13-18(14-17)20(22)16-10-7-6-8-11-16/h6-15,19H,4-5H2,1-3H3
InChIKeyLUPGDJUCOVTQOI-UHFFFAOYSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ketoprofen
CID 3825
Dexketoprofen
CID 667550
(3-Benzoylphenyl)acetic acid
CID 30931
Ethyl benzoylformate
CID 15349
Ketoprofen, (R)-
CID 180540
Ketoprofen sodium
CID 23684815
4-Biphenylylacetic acid ethyl ester
CID 26436
Ethanone, 2-(acetyloxy)-1-phenyl-
CID 222851
(-)-Menthyl benzoate
CID 93868
(-)-Menthyl phenylacetate
CID 9993505
Pibecarb
CID 71114
Ethyl 2-benzoylbenzoate
CID 221768

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-(3-benzoylphenyl)propanoate?
The IUPAC name of pentan-3-yl 2-(3-benzoylphenyl)propanoate (CID 44532743) is pentan-3-yl 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for pentan-3-yl 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for pentan-3-yl 2-(3-benzoylphenyl)propanoate is CCC(CC)OC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of pentan-3-yl 2-(3-benzoylphenyl)propanoate?
The InChIKey is LUPGDJUCOVTQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-4-19(5-2)24-21(23)15(3)17-12-9-13-18(14-17)20(22)16-10-7-6-8-11-16/h6-15,19H,4-5H2,1-3H3.
What are the key properties of pentan-3-yl 2-(3-benzoylphenyl)propanoate?
pentan-3-yl 2-(3-benzoylphenyl)propanoate has a molecular weight of 324.42 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 44532743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).