(2-methyl-3-oxo-1-phenylpropyl) benzoate

C17H16O3 — CID 122223711

IUPAC(2-methyl-3-oxo-1-phenylpropyl) benzoate
SMILESCC(C=O)C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O3/c1-13(12-18)16(14-8-4-2-5-9-14)20-17(19)15-10-6-3-7-11-15/h2-13,16H,1H3
InChIKeyDGFSRUXOFAJXEL-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.42
Rot. Bonds5

About (2-methyl-3-oxo-1-phenylpropyl) benzoate

(2-methyl-3-oxo-1-phenylpropyl) benzoate (PubChem CID 122223711) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2-methyl-3-oxo-1-phenylpropyl) benzoate.

Molecular Properties

Compound Name(2-methyl-3-oxo-1-phenylpropyl) benzoate
PubChem CID122223711
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(2-methyl-3-oxo-1-phenylpropyl) benzoate
SMILESCC(C=O)C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O3/c1-13(12-18)16(14-8-4-2-5-9-14)20-17(19)15-10-6-3-7-11-15/h2-13,16H,1H3
InChIKeyDGFSRUXOFAJXEL-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.42
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

(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
1-phenylethyl benzoate
CID 174857426
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
CID 100965071
[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate
CID 10981904
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
[(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate
CID 154721488
1-formamidoethyl benzoate
CID 175311780
[(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate
CID 174999627

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxo-1-phenylpropyl) benzoate?
The IUPAC name of (2-methyl-3-oxo-1-phenylpropyl) benzoate (CID 122223711) is (2-methyl-3-oxo-1-phenylpropyl) benzoate.
What is the SMILES notation for (2-methyl-3-oxo-1-phenylpropyl) benzoate?
The canonical SMILES for (2-methyl-3-oxo-1-phenylpropyl) benzoate is CC(C=O)C(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-methyl-3-oxo-1-phenylpropyl) benzoate?
The InChIKey is DGFSRUXOFAJXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-13(12-18)16(14-8-4-2-5-9-14)20-17(19)15-10-6-3-7-11-15/h2-13,16H,1H3.
What are the key properties of (2-methyl-3-oxo-1-phenylpropyl) benzoate?
(2-methyl-3-oxo-1-phenylpropyl) benzoate has a molecular weight of 268.31 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxo-1-phenylpropyl) benzoate is sourced from PubChem (CID 122223711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).