diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate

C18H23FO5 — CID 118418680

IUPACdiethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H23FO5/c1-5-23-16(21)15(17(22)24-6-2)18(3,4)11-14(20)12-7-9-13(19)10-8-12/h7-10,15H,5-6,11H2,1-4H3
InChIKeyWCMOFHOCLRXTRL-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.17
Rot. Bonds8

About diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate

diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate (PubChem CID 118418680) has the molecular formula C18H23FO5 and a molecular weight of 338.38 g/mol. Its IUPAC name is diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate
PubChem CID118418680
Molecular FormulaC18H23FO5
Molecular Weight338.38 g/mol
Exact Mass338.15
IUPAC Namediethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H23FO5/c1-5-23-16(21)15(17(22)24-6-2)18(3,4)11-14(20)12-7-9-13(19)10-8-12/h7-10,15H,5-6,11H2,1-4H3
InChIKeyWCMOFHOCLRXTRL-UHFFFAOYSA-N
XLogP3.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate (CID 118418680) is diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)(C)CC(=O)c1ccc(F)cc1.
What is the InChIKey of diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate?
The InChIKey is WCMOFHOCLRXTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO5/c1-5-23-16(21)15(17(22)24-6-2)18(3,4)11-14(20)12-7-9-13(19)10-8-12/h7-10,15H,5-6,11H2,1-4H3.
What are the key properties of diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate?
diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate has a molecular weight of 338.38 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate is sourced from PubChem (CID 118418680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).