1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone

C31H22F6O4 — CID 56999322

IUPAC1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C(F)(c3ccc(Oc4ccc(C(C)=O)cc4)cc3)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H22F6O4/c1-19(38)21-3-11-25(12-4-21)40-27-15-7-23(8-16-27)29(32,30(33,34)31(35,36)37)24-9-17-28(18-10-24)41-26-13-5-22(6-14-26)20(2)39/h3-18H,1-2H3
InChIKeyHUXIPYWDESMYSU-UHFFFAOYSA-N
MW572.50 g/mol
LogP9.09
Rot. Bonds9

About 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone

1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone (PubChem CID 56999322) has the molecular formula C31H22F6O4 and a molecular weight of 572.50 g/mol. Its IUPAC name is 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone
PubChem CID56999322
Molecular FormulaC31H22F6O4
Molecular Weight572.50 g/mol
Exact Mass572.14
IUPAC Name1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C(F)(c3ccc(Oc4ccc(C(C)=O)cc4)cc3)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H22F6O4/c1-19(38)21-3-11-25(12-4-21)40-27-15-7-23(8-16-27)29(32,30(33,34)31(35,36)37)24-9-17-28(18-10-24)41-26-13-5-22(6-14-26)20(2)39/h3-18H,1-2H3
InChIKeyHUXIPYWDESMYSU-UHFFFAOYSA-N
XLogP9.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.50
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone
CID 57065499
4-(4-acetylphenoxy)benzoic acid
CID 60723234
1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone
CID 143560267
4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid
CID 22908500
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]phenyl]phenoxy]phenyl]ethanone
CID 126710300
methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415405
1-[4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 28524219
1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 142414912
1-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethanone
CID 175454937
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone (CID 56999322) is 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone is CC(=O)c1ccc(Oc2ccc(C(F)(c3ccc(Oc4ccc(C(C)=O)cc4)cc3)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone?
The InChIKey is HUXIPYWDESMYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F6O4/c1-19(38)21-3-11-25(12-4-21)40-27-15-7-23(8-16-27)29(32,30(33,34)31(35,36)37)24-9-17-28(18-10-24)41-26-13-5-22(6-14-26)20(2)39/h3-18H,1-2H3.
What are the key properties of 1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone?
1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone has a molecular weight of 572.50 g/mol, XLogP of 9.09, 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]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone is sourced from PubChem (CID 56999322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).