bis(4-fluorophenyl) benzene-1,3-dicarboxylate

C20H12F2O4 — CID 1116137

IUPACbis(4-fluorophenyl) benzene-1,3-dicarboxylate
SMILESO=C(Oc1ccc(F)cc1)c1cccc(C(=O)Oc2ccc(F)cc2)c1
InChIInChI=1S/C20H12F2O4/c21-15-4-8-17(9-5-15)25-19(23)13-2-1-3-14(12-13)20(24)26-18-10-6-16(22)7-11-18/h1-12H
InChIKeyJZILVICNVSRZMY-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.40
Rot. Bonds4

About bis(4-fluorophenyl) benzene-1,3-dicarboxylate

bis(4-fluorophenyl) benzene-1,3-dicarboxylate (PubChem CID 1116137) has the molecular formula C20H12F2O4 and a molecular weight of 354.31 g/mol. Its IUPAC name is bis(4-fluorophenyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(4-fluorophenyl) benzene-1,3-dicarboxylate
PubChem CID1116137
Molecular FormulaC20H12F2O4
Molecular Weight354.31 g/mol
Exact Mass354.07
IUPAC Namebis(4-fluorophenyl) benzene-1,3-dicarboxylate
SMILESO=C(Oc1ccc(F)cc1)c1cccc(C(=O)Oc2ccc(F)cc2)c1
InChIInChI=1S/C20H12F2O4/c21-15-4-8-17(9-5-15)25-19(23)13-2-1-3-14(12-13)20(24)26-18-10-6-16(22)7-11-18/h1-12H
InChIKeyJZILVICNVSRZMY-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
(4-fluorophenyl) 3-(4-acetyloxyphenyl)benzoate
CID 2339044
(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
CID 2713472
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809
(4-propylphenyl) 3-fluorobenzoate
CID 19175128
[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate
CID 2060863
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(4-fluorophenyl) benzene-1,3-dicarboxylate (CID 1116137) is bis(4-fluorophenyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(4-fluorophenyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(4-fluorophenyl) benzene-1,3-dicarboxylate is O=C(Oc1ccc(F)cc1)c1cccc(C(=O)Oc2ccc(F)cc2)c1.
What is the InChIKey of bis(4-fluorophenyl) benzene-1,3-dicarboxylate?
The InChIKey is JZILVICNVSRZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2O4/c21-15-4-8-17(9-5-15)25-19(23)13-2-1-3-14(12-13)20(24)26-18-10-6-16(22)7-11-18/h1-12H.
What are the key properties of bis(4-fluorophenyl) benzene-1,3-dicarboxylate?
bis(4-fluorophenyl) benzene-1,3-dicarboxylate has a molecular weight of 354.31 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 1116137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).