diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate

C22H22F2O5 — CID 101413948

IUPACdiethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](CC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H22F2O5/c1-3-28-21(26)20(22(27)29-4-2)18(14-5-9-16(23)10-6-14)13-19(25)15-7-11-17(24)12-8-15/h5-12,18,20H,3-4,13H2,1-2H3/t18-/m0/s1
InChIKeyZVFNXDSZELKKJO-SFHVURJKSA-N
MW404.41 g/mol
LogP4.06
Rot. Bonds9

About diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate

diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate (PubChem CID 101413948) has the molecular formula C22H22F2O5 and a molecular weight of 404.41 g/mol. Its IUPAC name is diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
PubChem CID101413948
Molecular FormulaC22H22F2O5
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Namediethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](CC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H22F2O5/c1-3-28-21(26)20(22(27)29-4-2)18(14-5-9-16(23)10-6-14)13-19(25)15-7-11-17(24)12-8-15/h5-12,18,20H,3-4,13H2,1-2H3/t18-/m0/s1
InChIKeyZVFNXDSZELKKJO-SFHVURJKSA-N
XLogP4.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.06
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

diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate
CID 124826684
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl 2-acetyl-3-(4-fluorophenyl)butanoate
CID 18370888
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate
CID 70677493
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate?
The IUPAC name of diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate (CID 101413948) is diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](CC(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate?
The InChIKey is ZVFNXDSZELKKJO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F2O5/c1-3-28-21(26)20(22(27)29-4-2)18(14-5-9-16(23)10-6-14)13-19(25)15-7-11-17(24)12-8-15/h5-12,18,20H,3-4,13H2,1-2H3/t18-/m0/s1.
What are the key properties of diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate?
diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate has a molecular weight of 404.41 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate is sourced from PubChem (CID 101413948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).