methyl 3-oxo-4,4-diphenylbutanoate

C17H16O3 — CID 12060554

IUPACmethyl 3-oxo-4,4-diphenylbutanoate
SMILESCOC(=O)CC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O3/c1-20-16(19)12-15(18)17(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,17H,12H2,1H3
InChIKeyHXYQOQNATVSFGO-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.95
Rot. Bonds5

About methyl 3-oxo-4,4-diphenylbutanoate

methyl 3-oxo-4,4-diphenylbutanoate (PubChem CID 12060554) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 3-oxo-4,4-diphenylbutanoate.

Molecular Properties

Compound Namemethyl 3-oxo-4,4-diphenylbutanoate
PubChem CID12060554
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namemethyl 3-oxo-4,4-diphenylbutanoate
SMILESCOC(=O)CC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O3/c1-20-16(19)12-15(18)17(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,17H,12H2,1H3
InChIKeyHXYQOQNATVSFGO-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
Fencibutirol
CID 71170
Benzenepropanoic acid, 3-phenylpropyl ester
CID 108879
4-Biphenylylacetic acid ethyl ester
CID 26436
Diethyl 2-benzylpropanedioate
CID 69090
Flurbiprofen Methyl Ester
CID 4127
Diethyl phenylmalonate
CID 66514
(-)-Menthyl phenylacetate
CID 9993505
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
Methyl 2-(3-benzoylphenyl)propanoate
CID 529083
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4,4-diphenylbutanoate?
The IUPAC name of methyl 3-oxo-4,4-diphenylbutanoate (CID 12060554) is methyl 3-oxo-4,4-diphenylbutanoate.
What is the SMILES notation for methyl 3-oxo-4,4-diphenylbutanoate?
The canonical SMILES for methyl 3-oxo-4,4-diphenylbutanoate is COC(=O)CC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-oxo-4,4-diphenylbutanoate?
The InChIKey is HXYQOQNATVSFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-20-16(19)12-15(18)17(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,17H,12H2,1H3.
What are the key properties of methyl 3-oxo-4,4-diphenylbutanoate?
methyl 3-oxo-4,4-diphenylbutanoate has a molecular weight of 268.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4,4-diphenylbutanoate is sourced from PubChem (CID 12060554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).