2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione

C26H27F3O3 — CID 58481584

IUPAC2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1=O
InChIInChI=1S/C26H27F3O3/c1-15-11-19(18-3-5-21(6-4-18)26(27,28)29)12-16(2)23(15)24-22(30)14-20(25(24)31)13-17-7-9-32-10-8-17/h3-6,11-12,17,20,24H,7-10,13-14H2,1-2H3
InChIKeyJDEFDKKAWRCHGG-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.05
Rot. Bonds4

About 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione

2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione (PubChem CID 58481584) has the molecular formula C26H27F3O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
PubChem CID58481584
Molecular FormulaC26H27F3O3
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1=O
InChIInChI=1S/C26H27F3O3/c1-15-11-19(18-3-5-21(6-4-18)26(27,28)29)12-16(2)23(15)24-22(30)14-20(25(24)31)13-17-7-9-32-10-8-17/h3-6,11-12,17,20,24H,7-10,13-14H2,1-2H3
InChIKeyJDEFDKKAWRCHGG-UHFFFAOYSA-N
XLogP6.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.05
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 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The IUPAC name of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione (CID 58481584) is 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1=O.
What is the InChIKey of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The InChIKey is JDEFDKKAWRCHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O3/c1-15-11-19(18-3-5-21(6-4-18)26(27,28)29)12-16(2)23(15)24-22(30)14-20(25(24)31)13-17-7-9-32-10-8-17/h3-6,11-12,17,20,24H,7-10,13-14H2,1-2H3.
What are the key properties of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione has a molecular weight of 444.49 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).