[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate

C21H19FO7 — CID 21189045

IUPAC[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate
SMILESCC(=O)Oc1ccc(C2(COC(=O)Cc3ccc(F)cc3)CO2)c(OC(C)=O)c1
InChIInChI=1S/C21H19FO7/c1-13(23)28-17-7-8-18(19(10-17)29-14(2)24)21(12-27-21)11-26-20(25)9-15-3-5-16(22)6-4-15/h3-8,10H,9,11-12H2,1-2H3
InChIKeyYDIIYTHEFYHKLJ-UHFFFAOYSA-N
MW402.37 g/mol
LogP2.69
Rot. Bonds7

About [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate

[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate (PubChem CID 21189045) has the molecular formula C21H19FO7 and a molecular weight of 402.37 g/mol. Its IUPAC name is [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate
PubChem CID21189045
Molecular FormulaC21H19FO7
Molecular Weight402.37 g/mol
Exact Mass402.11
IUPAC Name[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate
SMILESCC(=O)Oc1ccc(C2(COC(=O)Cc3ccc(F)cc3)CO2)c(OC(C)=O)c1
InChIInChI=1S/C21H19FO7/c1-13(23)28-17-7-8-18(19(10-17)29-14(2)24)21(12-27-21)11-26-20(25)9-15-3-5-16(22)6-4-15/h3-8,10H,9,11-12H2,1-2H3
InChIKeyYDIIYTHEFYHKLJ-UHFFFAOYSA-N
XLogP2.69
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate (CID 21189045) is [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate is CC(=O)Oc1ccc(C2(COC(=O)Cc3ccc(F)cc3)CO2)c(OC(C)=O)c1.
What is the InChIKey of [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate?
The InChIKey is YDIIYTHEFYHKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO7/c1-13(23)28-17-7-8-18(19(10-17)29-14(2)24)21(12-27-21)11-26-20(25)9-15-3-5-16(22)6-4-15/h3-8,10H,9,11-12H2,1-2H3.
What are the key properties of [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate?
[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate has a molecular weight of 402.37 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 21189045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).