methyl 4-oxo-3,4-diphenylbutanoate

C17H16O3 — CID 10333248

IUPACmethyl 4-oxo-3,4-diphenylbutanoate
SMILESCOC(=O)CC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O3/c1-20-16(18)12-15(13-8-4-2-5-9-13)17(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3
InChIKeyUEQVHTCQXGCFAC-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.22
Rot. Bonds5

About methyl 4-oxo-3,4-diphenylbutanoate

methyl 4-oxo-3,4-diphenylbutanoate (PubChem CID 10333248) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 4-oxo-3,4-diphenylbutanoate.

Molecular Properties

Compound Namemethyl 4-oxo-3,4-diphenylbutanoate
PubChem CID10333248
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namemethyl 4-oxo-3,4-diphenylbutanoate
SMILESCOC(=O)CC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O3/c1-20-16(18)12-15(13-8-4-2-5-9-13)17(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3
InChIKeyUEQVHTCQXGCFAC-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Methyl o-benzoylbenzoate
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Ketoprofen sodium
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Ketoprofen, (R)-
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4-(3-Benzylphenyl)-2,4-dioxo-butanoic acid
CID 483751
6-(3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid
CID 10708341
Flobufen
CID 159476
Bis(phenacyl)acetic acid
CID 786884

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3,4-diphenylbutanoate?
The IUPAC name of methyl 4-oxo-3,4-diphenylbutanoate (CID 10333248) is methyl 4-oxo-3,4-diphenylbutanoate.
What is the SMILES notation for methyl 4-oxo-3,4-diphenylbutanoate?
The canonical SMILES for methyl 4-oxo-3,4-diphenylbutanoate is COC(=O)CC(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-oxo-3,4-diphenylbutanoate?
The InChIKey is UEQVHTCQXGCFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-20-16(18)12-15(13-8-4-2-5-9-13)17(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3.
What are the key properties of methyl 4-oxo-3,4-diphenylbutanoate?
methyl 4-oxo-3,4-diphenylbutanoate has a molecular weight of 268.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3,4-diphenylbutanoate is sourced from PubChem (CID 10333248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).