[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate

C16H20F2O5 — CID 129223020

IUPAC[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OCC(=O)OCC(F)F)cc1
InChIInChI=1S/C16H20F2O5/c1-4-16(2,3)15(20)23-12-7-5-11(6-8-12)21-10-14(19)22-9-13(17)18/h5-8,13H,4,9-10H2,1-3H3
InChIKeyXGRLUMRLHZSWFX-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.22
Rot. Bonds8

About [4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate

[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate (PubChem CID 129223020) has the molecular formula C16H20F2O5 and a molecular weight of 330.33 g/mol. Its IUPAC name is [4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate
PubChem CID129223020
Molecular FormulaC16H20F2O5
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OCC(=O)OCC(F)F)cc1
InChIInChI=1S/C16H20F2O5/c1-4-16(2,3)15(20)23-12-7-5-11(6-8-12)21-10-14(19)22-9-13(17)18/h5-8,13H,4,9-10H2,1-3H3
InChIKeyXGRLUMRLHZSWFX-UHFFFAOYSA-N
XLogP3.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535
[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 89115671
5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 158404043
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate (CID 129223020) is [4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(OCC(=O)OCC(F)F)cc1.
What is the InChIKey of [4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate?
The InChIKey is XGRLUMRLHZSWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O5/c1-4-16(2,3)15(20)23-12-7-5-11(6-8-12)21-10-14(19)22-9-13(17)18/h5-8,13H,4,9-10H2,1-3H3.
What are the key properties of [4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate?
[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate has a molecular weight of 330.33 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 129223020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).