4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C24H25F3O4 — CID 91169366

IUPAC4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H25F3O4/c1-6-14-13-16(15-7-10-17(11-8-15)30-24(25,26)27)9-12-18(14)19-20(28)22(2,3)31-23(4,5)21(19)29/h7-13,19H,6H2,1-5H3
InChIKeyPLMLKPQYGIFPQE-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.62
Rot. Bonds4

About 4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 91169366) has the molecular formula C24H25F3O4 and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID91169366
Molecular FormulaC24H25F3O4
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H25F3O4/c1-6-14-13-16(15-7-10-17(11-8-15)30-24(25,26)27)9-12-18(14)19-20(28)22(2,3)31-23(4,5)21(19)29/h7-13,19H,6H2,1-5H3
InChIKeyPLMLKPQYGIFPQE-UHFFFAOYSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 91169366) is 4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is PLMLKPQYGIFPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O4/c1-6-14-13-16(15-7-10-17(11-8-15)30-24(25,26)27)9-12-18(14)19-20(28)22(2,3)31-23(4,5)21(19)29/h7-13,19H,6H2,1-5H3.
What are the key properties of 4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 434.45 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 91169366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).