ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate

C20H15F5O5 — CID 22261776

IUPACethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2)C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H15F5O5/c1-2-28-18(27)14(17(26)12-4-6-13(21)7-5-12)9-11-3-8-15-16(10-11)30-20(24,25)19(22,23)29-15/h3-8,10,14H,2,9H2,1H3
InChIKeyHTYFXQJRHGEDQP-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.39
Rot. Bonds6

About ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate

ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate (PubChem CID 22261776) has the molecular formula C20H15F5O5 and a molecular weight of 430.33 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate
PubChem CID22261776
Molecular FormulaC20H15F5O5
Molecular Weight430.33 g/mol
Exact Mass430.08
IUPAC Nameethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2)C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H15F5O5/c1-2-28-18(27)14(17(26)12-4-6-13(21)7-5-12)9-11-3-8-15-16(10-11)30-20(24,25)19(22,23)29-15/h3-8,10,14H,2,9H2,1H3
InChIKeyHTYFXQJRHGEDQP-UHFFFAOYSA-N
XLogP4.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate (CID 22261776) is ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate is CCOC(=O)C(Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate?
The InChIKey is HTYFXQJRHGEDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5O5/c1-2-28-18(27)14(17(26)12-4-6-13(21)7-5-12)9-11-3-8-15-16(10-11)30-20(24,25)19(22,23)29-15/h3-8,10,14H,2,9H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate?
ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate has a molecular weight of 430.33 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate is sourced from PubChem (CID 22261776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).