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

C17H16O3 — CID 122221957

IUPACmethyl 2-(3-oxo-3-phenylpropyl)benzoate
SMILESCOC(=O)c1ccccc1CCC(=O)c1ccccc1
InChIInChI=1S/C17H16O3/c1-20-17(19)15-10-6-5-7-13(15)11-12-16(18)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3
InChIKeyRPOLMCCADIFBNG-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.29
Rot. Bonds5

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

methyl 2-(3-oxo-3-phenylpropyl)benzoate (PubChem CID 122221957) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 2-(3-oxo-3-phenylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-3-phenylpropyl)benzoate
PubChem CID122221957
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namemethyl 2-(3-oxo-3-phenylpropyl)benzoate
SMILESCOC(=O)c1ccccc1CCC(=O)c1ccccc1
InChIInChI=1S/C17H16O3/c1-20-17(19)15-10-6-5-7-13(15)11-12-16(18)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3
InChIKeyRPOLMCCADIFBNG-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate
CID 86629696
methyl 2-(3-oxobutyl)benzoate
CID 3237420
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methane;methyl 2-propylbenzoate
CID 167647144
methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate
CID 134845595
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
3-(2-bromophenyl)-1-phenylpropan-1-one
CID 11358208

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-3-phenylpropyl)benzoate?
The IUPAC name of methyl 2-(3-oxo-3-phenylpropyl)benzoate (CID 122221957) is methyl 2-(3-oxo-3-phenylpropyl)benzoate.
What is the SMILES notation for methyl 2-(3-oxo-3-phenylpropyl)benzoate?
The canonical SMILES for methyl 2-(3-oxo-3-phenylpropyl)benzoate is COC(=O)c1ccccc1CCC(=O)c1ccccc1.
What is the InChIKey of methyl 2-(3-oxo-3-phenylpropyl)benzoate?
The InChIKey is RPOLMCCADIFBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-20-17(19)15-10-6-5-7-13(15)11-12-16(18)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-(3-oxo-3-phenylpropyl)benzoate?
methyl 2-(3-oxo-3-phenylpropyl)benzoate has a molecular weight of 268.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-3-phenylpropyl)benzoate is sourced from PubChem (CID 122221957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).