3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one

C22H27F3O3 — CID 70812750

IUPAC3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one
SMILESCCCC1(CCC)OC(=O)C(C)=C1C(=O)CCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3O3/c1-4-13-21(14-5-2)19(15(3)20(27)28-21)18(26)8-6-7-16-9-11-17(12-10-16)22(23,24)25/h9-12H,4-8,13-14H2,1-3H3
InChIKeyIODUTKHXQVPWRB-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.81
Rot. Bonds9

About 3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one

3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one (PubChem CID 70812750) has the molecular formula C22H27F3O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one.

Molecular Properties

Compound Name3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one
PubChem CID70812750
Molecular FormulaC22H27F3O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one
SMILESCCCC1(CCC)OC(=O)C(C)=C1C(=O)CCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3O3/c1-4-13-21(14-5-2)19(15(3)20(27)28-21)18(26)8-6-7-16-9-11-17(12-10-16)22(23,24)25/h9-12H,4-8,13-14H2,1-3H3
InChIKeyIODUTKHXQVPWRB-UHFFFAOYSA-N
XLogP5.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(trifluoromethyl)phenyl]heptan-4-one
CID 64522928
4-[4-(trifluoromethyl)phenyl]butanoyl chloride
CID 165349049
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096
6-[4-(trifluoromethyl)phenyl]hexanamide
CID 66848410
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
1-(3-pentoxypropyl)-4-(trifluoromethyl)benzene
CID 91401204
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
1-(2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 134109996

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one?
The IUPAC name of 3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one (CID 70812750) is 3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one.
What is the SMILES notation for 3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one?
The canonical SMILES for 3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one is CCCC1(CCC)OC(=O)C(C)=C1C(=O)CCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one?
The InChIKey is IODUTKHXQVPWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O3/c1-4-13-21(14-5-2)19(15(3)20(27)28-21)18(26)8-6-7-16-9-11-17(12-10-16)22(23,24)25/h9-12H,4-8,13-14H2,1-3H3.
What are the key properties of 3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one?
3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one has a molecular weight of 396.45 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one is sourced from PubChem (CID 70812750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).