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

C31H22F6O4 — CID 57065499

IUPAC1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1Oc1ccc(C(F)(c2ccc(Oc3ccccc3C(C)=O)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C31H22F6O4/c1-19(38)25-7-3-5-9-27(25)40-23-15-11-21(12-16-23)29(32,30(33,34)31(35,36)37)22-13-17-24(18-14-22)41-28-10-6-4-8-26(28)20(2)39/h3-18H,1-2H3
InChIKeyKFQBICOQSWWADW-UHFFFAOYSA-N
MW572.50 g/mol
LogP9.09
Rot. Bonds9

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

1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone (PubChem CID 57065499) has the molecular formula C31H22F6O4 and a molecular weight of 572.50 g/mol. Its IUPAC name is 1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone
PubChem CID57065499
Molecular FormulaC31H22F6O4
Molecular Weight572.50 g/mol
Exact Mass572.14
IUPAC Name1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1Oc1ccc(C(F)(c2ccc(Oc3ccccc3C(C)=O)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C31H22F6O4/c1-19(38)25-7-3-5-9-27(25)40-23-15-11-21(12-16-23)29(32,30(33,34)31(35,36)37)22-13-17-24(18-14-22)41-28-10-6-4-8-26(28)20(2)39/h3-18H,1-2H3
InChIKeyKFQBICOQSWWADW-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'}

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Related Compounds

1-[2-(4-fluorophenoxy)phenyl]ethanone
CID 10633209
1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone
CID 56999322
1-[2-(4-nitrophenoxy)phenyl]ethanone
CID 7040232
2-(4-tert-butylphenoxy)benzoate
CID 22015143
1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 20571965
1-[2-(3,4-dichlorophenoxy)phenyl]ethanone
CID 60699063
1-[5-fluoro-2-(4-fluorophenoxy)phenyl]ethanone
CID 14797581
1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]ethanone
CID 43369973
4-[2-[1-[2-(4-aminophenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]aniline
CID 22672932
1-(2-acetylphenyl)ethanone;methane
CID 158210616
(4-hydroxyphenyl) 2-(4-hydroxyphenoxy)benzoate
CID 57464622
1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 115513987

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone (CID 57065499) is 1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone is CC(=O)c1ccccc1Oc1ccc(C(F)(c2ccc(Oc3ccccc3C(C)=O)cc2)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone?
The InChIKey is KFQBICOQSWWADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F6O4/c1-19(38)25-7-3-5-9-27(25)40-23-15-11-21(12-16-23)29(32,30(33,34)31(35,36)37)22-13-17-24(18-14-22)41-28-10-6-4-8-26(28)20(2)39/h3-18H,1-2H3.
What are the key properties of 1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone?
1-[2-[4-[1-[4-(2-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-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone is sourced from PubChem (CID 57065499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).