ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate

C20H19FO4 — CID 15256662

IUPACethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(C(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19FO4/c1-4-25-19(24)20(21,17(22)15-9-5-13(2)6-10-15)18(23)16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3
InChIKeyQFWRCNZCKDMCNR-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.64
Rot. Bonds6

About ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate

ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate (PubChem CID 15256662) has the molecular formula C20H19FO4 and a molecular weight of 342.37 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate
PubChem CID15256662
Molecular FormulaC20H19FO4
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Nameethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(C(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19FO4/c1-4-25-19(24)20(21,17(22)15-9-5-13(2)6-10-15)18(23)16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3
InChIKeyQFWRCNZCKDMCNR-UHFFFAOYSA-N
XLogP3.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl benzoylacetate
CID 7170
Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
Ethyl 2-benzoylprop-2-enoate
CID 11106461
Methyl 3-(4-methylphenyl)-3-oxopropanoate
CID 291780
Ethyl 2-benzoylbutanoate
CID 319779
Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate
CID 2758844
Ethyl 2-(3-benzoylphenyl)propanoate
CID 9878873
3,3,5,5-Tetramethyl-6-(4-methylbenzoyl)dihydro-2H-pyran-2,4(3H)-dione
CID 576889
Ethyl 3-(4-fluorobenzyl)-1,4-dioxo-1,4-dihydro-2-naphthalenecarboxylate
CID 755636
2-(4-Methylphenyl)-2-oxoethyl phenylacetate
CID 789326
Methyl 4-oxo-2-(2-oxo-2-phenylethyl)-4-phenylbutanoate
CID 919409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate (CID 15256662) is ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate is CCOC(=O)C(F)(C(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate?
The InChIKey is QFWRCNZCKDMCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4/c1-4-25-19(24)20(21,17(22)15-9-5-13(2)6-10-15)18(23)16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate?
ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate has a molecular weight of 342.37 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 15256662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).