bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate

C21H22F2O6 — CID 91695235

IUPACbis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)Oc1ccc(F)cc1OC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C21H22F2O6/c1-5-21(6-2,19(24)28-15-9-7-13(22)11-17(15)26-3)20(25)29-16-10-8-14(23)12-18(16)27-4/h7-12H,5-6H2,1-4H3
InChIKeyBQNRXXKLOKNMNX-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.30
Rot. Bonds8

About bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate

bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate (PubChem CID 91695235) has the molecular formula C21H22F2O6 and a molecular weight of 408.40 g/mol. Its IUPAC name is bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Namebis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate
PubChem CID91695235
Molecular FormulaC21H22F2O6
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Namebis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)Oc1ccc(F)cc1OC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C21H22F2O6/c1-5-21(6-2,19(24)28-15-9-7-13(22)11-17(15)26-3)20(25)29-16-10-8-14(23)12-18(16)27-4/h7-12H,5-6H2,1-4H3
InChIKeyBQNRXXKLOKNMNX-UHFFFAOYSA-N
XLogP4.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91706434
(4-fluoro-2-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91717601
2-ethyl-1-(5-fluoro-2-methoxyphenyl)-2-hydroxybutan-1-one
CID 103447173
1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91733630
1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one
CID 103446826
4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91737004
(2S)-2-(5-fluoro-2-methoxyphenyl)butan-2-ol
CID 97294141
1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91708713
1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91708233
4-fluoro-2-methoxy-1-(trifluoromethoxy)benzene
CID 131171208
2-(1,1-difluoropropyl)-4-fluoro-1-methoxybenzene
CID 116841226
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204

Frequently Asked Questions

What is the IUPAC name of bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate?
The IUPAC name of bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate (CID 91695235) is bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate.
What is the SMILES notation for bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate?
The canonical SMILES for bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate is CCC(CC)(C(=O)Oc1ccc(F)cc1OC)C(=O)Oc1ccc(F)cc1OC.
What is the InChIKey of bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate?
The InChIKey is BQNRXXKLOKNMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O6/c1-5-21(6-2,19(24)28-15-9-7-13(22)11-17(15)26-3)20(25)29-16-10-8-14(23)12-18(16)27-4/h7-12H,5-6H2,1-4H3.
What are the key properties of bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate?
bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate has a molecular weight of 408.40 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91695235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).