ethyl 2,4-dioxo-3,4-diphenylbutanoate

C18H16O4 — CID 13028771

IUPACethyl 2,4-dioxo-3,4-diphenylbutanoate
SMILESCCOC(=O)C(=O)C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O4/c1-2-22-18(21)17(20)15(13-9-5-3-6-10-13)16(19)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeyDAKONBCWVYOSKJ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.79
Rot. Bonds6

About ethyl 2,4-dioxo-3,4-diphenylbutanoate

ethyl 2,4-dioxo-3,4-diphenylbutanoate (PubChem CID 13028771) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 2,4-dioxo-3,4-diphenylbutanoate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-3,4-diphenylbutanoate
PubChem CID13028771
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Nameethyl 2,4-dioxo-3,4-diphenylbutanoate
SMILESCCOC(=O)C(=O)C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O4/c1-2-22-18(21)17(20)15(13-9-5-3-6-10-13)16(19)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeyDAKONBCWVYOSKJ-UHFFFAOYSA-N
XLogP2.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate
CID 12506773
1,2-diphenylheptane-1,3,4-trione
CID 140640375
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl 3-benzamido-2-oxo-3-phenylpropanoate
CID 11809094
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
ethyl 5-oxo-3,4,5-triphenylpentanoate
CID 13074227
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-3,4-diphenylbutanoate?
The IUPAC name of ethyl 2,4-dioxo-3,4-diphenylbutanoate (CID 13028771) is ethyl 2,4-dioxo-3,4-diphenylbutanoate.
What is the SMILES notation for ethyl 2,4-dioxo-3,4-diphenylbutanoate?
The canonical SMILES for ethyl 2,4-dioxo-3,4-diphenylbutanoate is CCOC(=O)C(=O)C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2,4-dioxo-3,4-diphenylbutanoate?
The InChIKey is DAKONBCWVYOSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-2-22-18(21)17(20)15(13-9-5-3-6-10-13)16(19)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3.
What are the key properties of ethyl 2,4-dioxo-3,4-diphenylbutanoate?
ethyl 2,4-dioxo-3,4-diphenylbutanoate has a molecular weight of 296.32 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-3,4-diphenylbutanoate is sourced from PubChem (CID 13028771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).