[2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate

C23H16F12O7 — CID 89277747

IUPAC[2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate
SMILESO=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC(CO)OC(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16F12O7/c24-20(25,26)11-1-12(21(27,28)29)4-15(3-11)39-9-18(37)41-8-17(7-36)42-19(38)10-40-16-5-13(22(30,31)32)2-14(6-16)23(33,34)35/h1-6,17,36H,7-10H2
InChIKeyYEROXLUICIFLEP-UHFFFAOYSA-N
MW632.35 g/mol
LogP5.67
Rot. Bonds10

About [2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate

[2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate (PubChem CID 89277747) has the molecular formula C23H16F12O7 and a molecular weight of 632.35 g/mol. Its IUPAC name is [2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Name[2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate
PubChem CID89277747
Molecular FormulaC23H16F12O7
Molecular Weight632.35 g/mol
Exact Mass632.07
IUPAC Name[2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate
SMILESO=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC(CO)OC(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16F12O7/c24-20(25,26)11-1-12(21(27,28)29)4-15(3-11)39-9-18(37)41-8-17(7-36)42-19(38)10-40-16-5-13(22(30,31)32)2-14(6-16)23(33,34)35/h1-6,17,36H,7-10H2
InChIKeyYEROXLUICIFLEP-UHFFFAOYSA-N
XLogP5.67
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.35
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate?
The IUPAC name of [2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate (CID 89277747) is [2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for [2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for [2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate is O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC(CO)OC(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate?
The InChIKey is YEROXLUICIFLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F12O7/c24-20(25,26)11-1-12(21(27,28)29)4-15(3-11)39-9-18(37)41-8-17(7-36)42-19(38)10-40-16-5-13(22(30,31)32)2-14(6-16)23(33,34)35/h1-6,17,36H,7-10H2.
What are the key properties of [2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate?
[2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate has a molecular weight of 632.35 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3,5-bis(trifluoromethyl)phenoxy]acetyl]oxy-3-hydroxypropyl] 2-[3,5-bis(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 89277747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).