[2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate

C22H19FO4 — CID 54271706

IUPAC[2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate
SMILESCC(=O)OCC(Oc1ccc(Oc2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C22H19FO4/c1-16(24)25-15-22(17-5-3-2-4-6-17)27-21-13-11-20(12-14-21)26-19-9-7-18(23)8-10-19/h2-14,22H,15H2,1H3
InChIKeyRKPCMMUDQQMNON-UHFFFAOYSA-N
MW366.39 g/mol
LogP5.30
Rot. Bonds7

About [2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate

[2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate (PubChem CID 54271706) has the molecular formula C22H19FO4 and a molecular weight of 366.39 g/mol. Its IUPAC name is [2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate
PubChem CID54271706
Molecular FormulaC22H19FO4
Molecular Weight366.39 g/mol
Exact Mass366.13
IUPAC Name[2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate
SMILESCC(=O)OCC(Oc1ccc(Oc2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C22H19FO4/c1-16(24)25-15-22(17-5-3-2-4-6-17)27-21-13-11-20(12-14-21)26-19-9-7-18(23)8-10-19/h2-14,22H,15H2,1H3
InChIKeyRKPCMMUDQQMNON-UHFFFAOYSA-N
XLogP5.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.39
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate?
The IUPAC name of [2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate (CID 54271706) is [2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate.
What is the SMILES notation for [2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate?
The canonical SMILES for [2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate is CC(=O)OCC(Oc1ccc(Oc2ccc(F)cc2)cc1)c1ccccc1.
What is the InChIKey of [2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate?
The InChIKey is RKPCMMUDQQMNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO4/c1-16(24)25-15-22(17-5-3-2-4-6-17)27-21-13-11-20(12-14-21)26-19-9-7-18(23)8-10-19/h2-14,22H,15H2,1H3.
What are the key properties of [2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate?
[2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate has a molecular weight of 366.39 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenoxy)phenoxy]-2-phenylethyl] acetate is sourced from PubChem (CID 54271706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).