[phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate

C21H12F6O5 — CID 135016564

IUPAC[phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(OC(=O)C(F)(F)F)(c1ccccc1)c1ccc(-c2ccccc2)o1)C(F)(F)F
InChIInChI=1S/C21H12F6O5/c22-20(23,24)17(28)31-19(14-9-5-2-6-10-14,32-18(29)21(25,26)27)16-12-11-15(30-16)13-7-3-1-4-8-13/h1-12H
InChIKeyIIZJXIAQHJZXQZ-UHFFFAOYSA-N
MW458.31 g/mol
LogP5.36
Rot. Bonds5

About [phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate

[phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate (PubChem CID 135016564) has the molecular formula C21H12F6O5 and a molecular weight of 458.31 g/mol. Its IUPAC name is [phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate
PubChem CID135016564
Molecular FormulaC21H12F6O5
Molecular Weight458.31 g/mol
Exact Mass458.06
IUPAC Name[phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(OC(=O)C(F)(F)F)(c1ccccc1)c1ccc(-c2ccccc2)o1)C(F)(F)F
InChIInChI=1S/C21H12F6O5/c22-20(23,24)17(28)31-19(14-9-5-2-6-10-14,32-18(29)21(25,26)27)16-12-11-15(30-16)13-7-3-1-4-8-13/h1-12H
InChIKeyIIZJXIAQHJZXQZ-UHFFFAOYSA-N
XLogP5.36
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate (CID 135016564) is [phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate is O=C(OC(OC(=O)C(F)(F)F)(c1ccccc1)c1ccc(-c2ccccc2)o1)C(F)(F)F.
What is the InChIKey of [phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate?
The InChIKey is IIZJXIAQHJZXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6O5/c22-20(23,24)17(28)31-19(14-9-5-2-6-10-14,32-18(29)21(25,26)27)16-12-11-15(30-16)13-7-3-1-4-8-13/h1-12H.
What are the key properties of [phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate?
[phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate has a molecular weight of 458.31 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-(5-phenylfuran-2-yl)-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135016564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).