[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate

C23H19F3O4 — CID 46904833

IUPAC[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate
SMILESCC1(C)CC(=O)C=C(c2ccc(COC(=O)c3cccc(C(F)(F)F)c3)cc2)C1=O
InChIInChI=1S/C23H19F3O4/c1-22(2)12-18(27)11-19(20(22)28)15-8-6-14(7-9-15)13-30-21(29)16-4-3-5-17(10-16)23(24,25)26/h3-11H,12-13H2,1-2H3
InChIKeyBYCXQYHLYBCMBY-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.01
Rot. Bonds4

About [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate

[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate (PubChem CID 46904833) has the molecular formula C23H19F3O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate
PubChem CID46904833
Molecular FormulaC23H19F3O4
Molecular Weight416.40 g/mol
Exact Mass416.12
IUPAC Name[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate
SMILESCC1(C)CC(=O)C=C(c2ccc(COC(=O)c3cccc(C(F)(F)F)c3)cc2)C1=O
InChIInChI=1S/C23H19F3O4/c1-22(2)12-18(27)11-19(20(22)28)15-8-6-14(7-9-15)13-30-21(29)16-4-3-5-17(10-16)23(24,25)26/h3-11H,12-13H2,1-2H3
InChIKeyBYCXQYHLYBCMBY-UHFFFAOYSA-N
XLogP5.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate (CID 46904833) is [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate is CC1(C)CC(=O)C=C(c2ccc(COC(=O)c3cccc(C(F)(F)F)c3)cc2)C1=O.
What is the InChIKey of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate?
The InChIKey is BYCXQYHLYBCMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O4/c1-22(2)12-18(27)11-19(20(22)28)15-8-6-14(7-9-15)13-30-21(29)16-4-3-5-17(10-16)23(24,25)26/h3-11H,12-13H2,1-2H3.
What are the key properties of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate?
[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate has a molecular weight of 416.40 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 46904833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).