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

C26H25F3O3 — CID 58481491

IUPAC(4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1C(=O)C/C(=C\C2CCOCC2)C1=O
InChIInChI=1S/C26H25F3O3/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/h3-6,11-13,17,24H,7-10,14H2,1-2H3/b20-13+
InChIKeyVFQNHTMUOOHKJK-DEDYPNTBSA-N
MW442.48 g/mol
LogP5.97
Rot. Bonds3

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

(4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione (PubChem CID 58481491) has the molecular formula C26H25F3O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is (4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione.

Molecular Properties

Compound Name(4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
PubChem CID58481491
Molecular FormulaC26H25F3O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name(4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1C(=O)C/C(=C\C2CCOCC2)C1=O
InChIInChI=1S/C26H25F3O3/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/h3-6,11-13,17,24H,7-10,14H2,1-2H3/b20-13+
InChIKeyVFQNHTMUOOHKJK-DEDYPNTBSA-N
XLogP5.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The IUPAC name of (4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione (CID 58481491) is (4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione.
What is the SMILES notation for (4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The canonical SMILES for (4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1C(=O)C/C(=C\C2CCOCC2)C1=O.
What is the InChIKey of (4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The InChIKey is VFQNHTMUOOHKJK-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H25F3O3/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/h3-6,11-13,17,24H,7-10,14H2,1-2H3/b20-13+.
What are the key properties of (4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
(4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione has a molecular weight of 442.48 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione is sourced from PubChem (CID 58481491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).