(1-oxo-1-phenylbutan-2-yl) benzoate

C17H16O3 — CID 102496399

IUPAC(1-oxo-1-phenylbutan-2-yl) benzoate
SMILESCCC(OC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O3/c1-2-15(16(18)13-9-5-3-6-10-13)20-17(19)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeyQSTZGFHAMOAPDT-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.50
Rot. Bonds5

About (1-oxo-1-phenylbutan-2-yl) benzoate

(1-oxo-1-phenylbutan-2-yl) benzoate (PubChem CID 102496399) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1-oxo-1-phenylbutan-2-yl) benzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylbutan-2-yl) benzoate
PubChem CID102496399
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(1-oxo-1-phenylbutan-2-yl) benzoate
SMILESCCC(OC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O3/c1-2-15(16(18)13-9-5-3-6-10-13)20-17(19)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeyQSTZGFHAMOAPDT-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 9172253
1-aminopropyl benzoate;copper
CID 70588917
1-phenyl-2-(2-propan-2-yloxyethoxy)butan-1-one
CID 43799153
2-(4-ethoxyphenoxy)-1-phenylbutan-1-one
CID 43799769
1,2-dihydroxybutyl benzoate
CID 140652937
[(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98183791
3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid
CID 67281415
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
benzenecarboperoxoic acid;propane
CID 87106834
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
1-hydroxypentan-3-yl benzoate
CID 66896563

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylbutan-2-yl) benzoate?
The IUPAC name of (1-oxo-1-phenylbutan-2-yl) benzoate (CID 102496399) is (1-oxo-1-phenylbutan-2-yl) benzoate.
What is the SMILES notation for (1-oxo-1-phenylbutan-2-yl) benzoate?
The canonical SMILES for (1-oxo-1-phenylbutan-2-yl) benzoate is CCC(OC(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylbutan-2-yl) benzoate?
The InChIKey is QSTZGFHAMOAPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-2-15(16(18)13-9-5-3-6-10-13)20-17(19)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3.
What are the key properties of (1-oxo-1-phenylbutan-2-yl) benzoate?
(1-oxo-1-phenylbutan-2-yl) benzoate has a molecular weight of 268.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylbutan-2-yl) benzoate is sourced from PubChem (CID 102496399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).