1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone

C36H27F3O4 — CID 15219184

IUPAC1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C(c3ccccc3)(c3ccc(Oc4ccc(C(C)=O)cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H27F3O4/c1-24(40)26-8-16-31(17-9-26)42-33-20-12-29(13-21-33)35(36(37,38)39,28-6-4-3-5-7-28)30-14-22-34(23-15-30)43-32-18-10-27(11-19-32)25(2)41/h3-23H,1-2H3
InChIKeyRXRGZVSHEGVJKE-UHFFFAOYSA-N
MW580.60 g/mol
LogP9.57
Rot. Bonds9

About 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone

1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone (PubChem CID 15219184) has the molecular formula C36H27F3O4 and a molecular weight of 580.60 g/mol. Its IUPAC name is 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone
PubChem CID15219184
Molecular FormulaC36H27F3O4
Molecular Weight580.60 g/mol
Exact Mass580.19
IUPAC Name1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C(c3ccccc3)(c3ccc(Oc4ccc(C(C)=O)cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H27F3O4/c1-24(40)26-8-16-31(17-9-26)42-33-20-12-29(13-21-33)35(36(37,38)39,28-6-4-3-5-7-28)30-14-22-34(23-15-30)43-32-18-10-27(11-19-32)25(2)41/h3-23H,1-2H3
InChIKeyRXRGZVSHEGVJKE-UHFFFAOYSA-N
XLogP9.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone (CID 15219184) is 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone is CC(=O)c1ccc(Oc2ccc(C(c3ccccc3)(c3ccc(Oc4ccc(C(C)=O)cc4)cc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone?
The InChIKey is RXRGZVSHEGVJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3O4/c1-24(40)26-8-16-31(17-9-26)42-33-20-12-29(13-21-33)35(36(37,38)39,28-6-4-3-5-7-28)30-14-22-34(23-15-30)43-32-18-10-27(11-19-32)25(2)41/h3-23H,1-2H3.
What are the key properties of 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone?
1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone has a molecular weight of 580.60 g/mol, XLogP of 9.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]phenyl]ethanone is sourced from PubChem (CID 15219184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).