diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate

C31H38F2O6 — CID 54442826

IUPACdiethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(C(=O)C(C)(C)C)cc1F)(Cc1ccc(C(=O)C(C)(C)C)cc1F)C(=O)OCC
InChIInChI=1S/C31H38F2O6/c1-9-38-27(36)31(28(37)39-10-2,17-21-13-11-19(15-23(21)32)25(34)29(3,4)5)18-22-14-12-20(16-24(22)33)26(35)30(6,7)8/h11-16H,9-10,17-18H2,1-8H3
InChIKeyWPIRLWGFFXOXQT-UHFFFAOYSA-N
MW544.64 g/mol
LogP6.32
Rot. Bonds10

About diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate

diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate (PubChem CID 54442826) has the molecular formula C31H38F2O6 and a molecular weight of 544.64 g/mol. Its IUPAC name is diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate
PubChem CID54442826
Molecular FormulaC31H38F2O6
Molecular Weight544.64 g/mol
Exact Mass544.26
IUPAC Namediethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(C(=O)C(C)(C)C)cc1F)(Cc1ccc(C(=O)C(C)(C)C)cc1F)C(=O)OCC
InChIInChI=1S/C31H38F2O6/c1-9-38-27(36)31(28(37)39-10-2,17-21-13-11-19(15-23(21)32)25(34)29(3,4)5)18-22-14-12-20(16-24(22)33)26(35)30(6,7)8/h11-16H,9-10,17-18H2,1-8H3
InChIKeyWPIRLWGFFXOXQT-UHFFFAOYSA-N
XLogP6.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate?
The IUPAC name of diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate (CID 54442826) is diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate is CCOC(=O)C(Cc1ccc(C(=O)C(C)(C)C)cc1F)(Cc1ccc(C(=O)C(C)(C)C)cc1F)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate?
The InChIKey is WPIRLWGFFXOXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2O6/c1-9-38-27(36)31(28(37)39-10-2,17-21-13-11-19(15-23(21)32)25(34)29(3,4)5)18-22-14-12-20(16-24(22)33)26(35)30(6,7)8/h11-16H,9-10,17-18H2,1-8H3.
What are the key properties of diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate?
diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate has a molecular weight of 544.64 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]propanedioate is sourced from PubChem (CID 54442826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).