3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C24H25F3O3 — CID 1040690

IUPAC3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1C(F)(F)F
InChIInChI=1S/C24H25F3O3/c1-22(2)9-15(28)20-17(11-22)30-18-12-23(3,4)10-16(29)21(18)19(20)13-7-5-6-8-14(13)24(25,26)27/h5-8,19H,9-12H2,1-4H3
InChIKeyPTUHUWLCQONBIG-UHFFFAOYSA-N
MW418.46 g/mol
LogP6.11
Rot. Bonds1

About 3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 1040690) has the molecular formula C24H25F3O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID1040690
Molecular FormulaC24H25F3O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1C(F)(F)F
InChIInChI=1S/C24H25F3O3/c1-22(2)9-15(28)20-17(11-22)30-18-12-23(3,4)10-16(29)21(18)19(20)13-7-5-6-8-14(13)24(25,26)27/h5-8,19H,9-12H2,1-4H3
InChIKeyPTUHUWLCQONBIG-UHFFFAOYSA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 1040690) is 3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1C(F)(F)F.
What is the InChIKey of 3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is PTUHUWLCQONBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O3/c1-22(2)9-15(28)20-17(11-22)30-18-12-23(3,4)10-16(29)21(18)19(20)13-7-5-6-8-14(13)24(25,26)27/h5-8,19H,9-12H2,1-4H3.
What are the key properties of 3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 418.46 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1040690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).