3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one

C22H17F3O5 — CID 129220969

IUPAC3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILESO=C(CCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C22H17F3O5/c23-22(24,25)14-4-8-17(9-5-14)30-16-6-1-13(2-7-16)3-10-18(27)21-19(28)11-15(26)12-20(21)29/h1-2,4-9,11-12,26,28-29H,3,10H2
InChIKeyPUBOYUFGFBZKKR-UHFFFAOYSA-N
MW418.37 g/mol
LogP5.43
Rot. Bonds6

About 3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one

3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one (PubChem CID 129220969) has the molecular formula C22H17F3O5 and a molecular weight of 418.37 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
PubChem CID129220969
Molecular FormulaC22H17F3O5
Molecular Weight418.37 g/mol
Exact Mass418.10
IUPAC Name3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILESO=C(CCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C22H17F3O5/c23-22(24,25)14-4-8-17(9-5-14)30-16-6-1-13(2-7-16)3-10-18(27)21-19(28)11-15(26)12-20(21)29/h1-2,4-9,11-12,26,28-29H,3,10H2
InChIKeyPUBOYUFGFBZKKR-UHFFFAOYSA-N
XLogP5.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 134109996
3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 140751635
3-(2-methyl-4-phenoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 129220866
2-[4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 23353620
2-hydroxy-5-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 154115475
1-(4-aminophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 159232432
methyl 2-hydroxy-4-[4-(trifluoromethyl)phenoxy]benzoate
CID 14554238
[4-[4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 3809622
2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenol
CID 21466577
1-(3-fluoro-4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 53415618
[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate
CID 87858244
2-amino-5-[[4-(trifluoromethyl)phenoxy]methyl]phenol
CID 117220491

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The IUPAC name of 3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one (CID 129220969) is 3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The canonical SMILES for 3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one is O=C(CCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1c(O)cc(O)cc1O.
What is the InChIKey of 3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The InChIKey is PUBOYUFGFBZKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O5/c23-22(24,25)14-4-8-17(9-5-14)30-16-6-1-13(2-7-16)3-10-18(27)21-19(28)11-15(26)12-20(21)29/h1-2,4-9,11-12,26,28-29H,3,10H2.
What are the key properties of 3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one?
3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one has a molecular weight of 418.37 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one is sourced from PubChem (CID 129220969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).