4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C22H20ClF3O3 — CID 66823716

IUPAC4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCC1(C)OC(C)(C)C(=O)C(c2cc(-c3ccc(Cl)cc3)ccc2C(F)(F)F)C1=O
InChIInChI=1S/C22H20ClF3O3/c1-20(2)18(27)17(19(28)21(3,4)29-20)15-11-13(7-10-16(15)22(24,25)26)12-5-8-14(23)9-6-12/h5-11,17H,1-4H3
InChIKeyUDYWITGBZUBZGV-UHFFFAOYSA-N
MW424.85 g/mol
LogP5.84
Rot. Bonds2

About 4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 66823716) has the molecular formula C22H20ClF3O3 and a molecular weight of 424.85 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID66823716
Molecular FormulaC22H20ClF3O3
Molecular Weight424.85 g/mol
Exact Mass424.11
IUPAC Name4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCC1(C)OC(C)(C)C(=O)C(c2cc(-c3ccc(Cl)cc3)ccc2C(F)(F)F)C1=O
InChIInChI=1S/C22H20ClF3O3/c1-20(2)18(27)17(19(28)21(3,4)29-20)15-11-13(7-10-16(15)22(24,25)26)12-5-8-14(23)9-6-12/h5-11,17H,1-4H3
InChIKeyUDYWITGBZUBZGV-UHFFFAOYSA-N
XLogP5.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.85
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 66823716) is 4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CC1(C)OC(C)(C)C(=O)C(c2cc(-c3ccc(Cl)cc3)ccc2C(F)(F)F)C1=O.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is UDYWITGBZUBZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3O3/c1-20(2)18(27)17(19(28)21(3,4)29-20)15-11-13(7-10-16(15)22(24,25)26)12-5-8-14(23)9-6-12/h5-11,17H,1-4H3.
What are the key properties of 4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 424.85 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-2-(trifluoromethyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 66823716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).