diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate

C23H25FO5 — CID 101413949

IUPACdiethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CC(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H25FO5/c1-4-28-22(26)21(23(27)29-5-2)19(16-10-12-18(24)13-11-16)14-20(25)17-8-6-15(3)7-9-17/h6-13,19,21H,4-5,14H2,1-3H3/t19-/m1/s1
InChIKeyLIWLBRMVUSLCKY-LJQANCHMSA-N
MW400.45 g/mol
LogP4.23
Rot. Bonds9

About diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate

diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate (PubChem CID 101413949) has the molecular formula C23H25FO5 and a molecular weight of 400.45 g/mol. Its IUPAC name is diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate
PubChem CID101413949
Molecular FormulaC23H25FO5
Molecular Weight400.45 g/mol
Exact Mass400.17
IUPAC Namediethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CC(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H25FO5/c1-4-28-22(26)21(23(27)29-5-2)19(16-10-12-18(24)13-11-16)14-20(25)17-8-6-15(3)7-9-17/h6-13,19,21H,4-5,14H2,1-3H3/t19-/m1/s1
InChIKeyLIWLBRMVUSLCKY-LJQANCHMSA-N
XLogP4.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
Ethyl 2-benzoylbutanoate
CID 319779
Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate
CID 2758844
2-(3-Oxo-1-phenyl-3-(4-(trifluoromethyl)phenyl)propyl)malonic acid
CID 66760004
Ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)tetrahydrofuran-3-carboxylate
CID 5150250
Methyl 4-oxo-2-(2-oxo-2-phenylethyl)-4-phenylbutanoate
CID 919409
5-(4''-Acetylbiphenyl-4-yl)-3-hydroxypentanoic acid
CID 11335940
3-[7-(2-Methoxycarbonyl-ethyl)-3,4-dioxo-1-phenyl-3,4-dihydro-naphthalen-2-yl]-propionic acid methyl ester
CID 44301081
3-(3,4-Dioxo-1-phenyl-3,4-dihydro-naphthalen-2-yl)-propionic acid ethyl ester
CID 44301128
Ethyl 2-benzoyl-5-oxohexanoate
CID 10999860
Q186 4-(Bis(ethoxycarbonyl)methyl)-1,2-naphthoquinone
CID 502621

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate?
The IUPAC name of diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate (CID 101413949) is diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](CC(=O)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate?
The InChIKey is LIWLBRMVUSLCKY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25FO5/c1-4-28-22(26)21(23(27)29-5-2)19(16-10-12-18(24)13-11-16)14-20(25)17-8-6-15(3)7-9-17/h6-13,19,21H,4-5,14H2,1-3H3/t19-/m1/s1.
What are the key properties of diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate?
diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate has a molecular weight of 400.45 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate is sourced from PubChem (CID 101413949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).