phenyl 3-oxo-2-phenylbutanoate

C16H14O3 — CID 22555082

IUPACphenyl 3-oxo-2-phenylbutanoate
SMILESCC(=O)C(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O3/c1-12(17)15(13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h2-11,15H,1H3
InChIKeyATXDREFPWABNMU-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.96
Rot. Bonds4

About phenyl 3-oxo-2-phenylbutanoate

phenyl 3-oxo-2-phenylbutanoate (PubChem CID 22555082) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is phenyl 3-oxo-2-phenylbutanoate.

Molecular Properties

Compound Namephenyl 3-oxo-2-phenylbutanoate
PubChem CID22555082
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Namephenyl 3-oxo-2-phenylbutanoate
SMILESCC(=O)C(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O3/c1-12(17)15(13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h2-11,15H,1H3
InChIKeyATXDREFPWABNMU-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

fluoro 3-oxo-2-phenylbutanoate
CID 175606788
acetyl 3-oxo-2-phenylbutanoate
CID 174449027
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
diphenyl 2-(3-fluorophenyl)propanedioate
CID 121272910
3-oxo-2-phenylbutanoyl chloride
CID 141413709
phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
CID 101200138
phenyl 2-(hydroxyamino)propanoate
CID 88707618
1,3-dioxo-1-phenoxybutane-2-sulfonic acid
CID 57249591
phenyl 2-methylsulfonyloxy-2-phenylacetate
CID 118035163
phenyl 2-(4-chlorophenyl)-3-oxo-3-phenylpropanoate
CID 150624704
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951

Frequently Asked Questions

What is the IUPAC name of phenyl 3-oxo-2-phenylbutanoate?
The IUPAC name of phenyl 3-oxo-2-phenylbutanoate (CID 22555082) is phenyl 3-oxo-2-phenylbutanoate.
What is the SMILES notation for phenyl 3-oxo-2-phenylbutanoate?
The canonical SMILES for phenyl 3-oxo-2-phenylbutanoate is CC(=O)C(C(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl 3-oxo-2-phenylbutanoate?
The InChIKey is ATXDREFPWABNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-12(17)15(13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h2-11,15H,1H3.
What are the key properties of phenyl 3-oxo-2-phenylbutanoate?
phenyl 3-oxo-2-phenylbutanoate has a molecular weight of 254.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-oxo-2-phenylbutanoate is sourced from PubChem (CID 22555082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).