(3-oxo-2-phenylpropyl) benzoate

C16H14O3 — CID 57075973

IUPAC(3-oxo-2-phenylpropyl) benzoate
SMILESO=CC(COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O3/c17-11-15(13-7-3-1-4-8-13)12-19-16(18)14-9-5-2-6-10-14/h1-11,15H,12H2
InChIKeyJAPNJPCCDYXLRN-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.83
Rot. Bonds5

About (3-oxo-2-phenylpropyl) benzoate

(3-oxo-2-phenylpropyl) benzoate (PubChem CID 57075973) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (3-oxo-2-phenylpropyl) benzoate.

Molecular Properties

Compound Name(3-oxo-2-phenylpropyl) benzoate
PubChem CID57075973
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name(3-oxo-2-phenylpropyl) benzoate
SMILESO=CC(COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O3/c17-11-15(13-7-3-1-4-8-13)12-19-16(18)14-9-5-2-6-10-14/h1-11,15H,12H2
InChIKeyJAPNJPCCDYXLRN-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-phenylpropyl] benzoate
CID 101021839
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
4-benzoyloxy-3-oxo-2-phenylbutanoic acid
CID 154394086
1,5-dibenzoyloxypentane-2,4-disulfonic acid
CID 123963465
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate
CID 7037553
[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate
CID 146406682
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
5-oxopentyl benzoate
CID 569875

Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-phenylpropyl) benzoate?
The IUPAC name of (3-oxo-2-phenylpropyl) benzoate (CID 57075973) is (3-oxo-2-phenylpropyl) benzoate.
What is the SMILES notation for (3-oxo-2-phenylpropyl) benzoate?
The canonical SMILES for (3-oxo-2-phenylpropyl) benzoate is O=CC(COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3-oxo-2-phenylpropyl) benzoate?
The InChIKey is JAPNJPCCDYXLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c17-11-15(13-7-3-1-4-8-13)12-19-16(18)14-9-5-2-6-10-14/h1-11,15H,12H2.
What are the key properties of (3-oxo-2-phenylpropyl) benzoate?
(3-oxo-2-phenylpropyl) benzoate has a molecular weight of 254.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-phenylpropyl) benzoate is sourced from PubChem (CID 57075973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).