dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate

C23H20F2O8 — CID 11554432

IUPACdimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccc(F)cc2)(c2ccc(F)cc2)OC1(OC)OC
InChIInChI=1S/C23H20F2O8/c1-29-20(27)17-18(21(28)30-2)23(31-3,32-4)33-22(17,14-7-11-16(25)12-8-14)19(26)13-5-9-15(24)10-6-13/h5-12H,1-4H3
InChIKeyXKBZICVJIFKVGZ-UHFFFAOYSA-N
MW462.40 g/mol
LogP2.66
Rot. Bonds7

About dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate

dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate (PubChem CID 11554432) has the molecular formula C23H20F2O8 and a molecular weight of 462.40 g/mol. Its IUPAC name is dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate
PubChem CID11554432
Molecular FormulaC23H20F2O8
Molecular Weight462.40 g/mol
Exact Mass462.11
IUPAC Namedimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccc(F)cc2)(c2ccc(F)cc2)OC1(OC)OC
InChIInChI=1S/C23H20F2O8/c1-29-20(27)17-18(21(28)30-2)23(31-3,32-4)33-22(17,14-7-11-16(25)12-8-14)19(26)13-5-9-15(24)10-6-13/h5-12H,1-4H3
InChIKeyXKBZICVJIFKVGZ-UHFFFAOYSA-N
XLogP2.66
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate (CID 11554432) is dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)c2ccc(F)cc2)(c2ccc(F)cc2)OC1(OC)OC.
What is the InChIKey of dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate?
The InChIKey is XKBZICVJIFKVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2O8/c1-29-20(27)17-18(21(28)30-2)23(31-3,32-4)33-22(17,14-7-11-16(25)12-8-14)19(26)13-5-9-15(24)10-6-13/h5-12H,1-4H3.
What are the key properties of dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate?
dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate has a molecular weight of 462.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-fluorobenzoyl)-2-(4-fluorophenyl)-5,5-dimethoxyfuran-3,4-dicarboxylate is sourced from PubChem (CID 11554432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).