(1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one

C17H19F3O2 — CID 139255358

IUPAC(1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
SMILESC=C(OCC(C)C)C(=O)/C(C)=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3O2/c1-11(2)10-22-13(4)16(21)12(3)9-14-5-7-15(8-6-14)17(18,19)20/h5-9,11H,4,10H2,1-3H3/b12-9+
InChIKeyYYJREGLFEICHTL-FMIVXFBMSA-N
MW312.33 g/mol
LogP4.86
Rot. Bonds6

About (1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one

(1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one (PubChem CID 139255358) has the molecular formula C17H19F3O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is (1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
PubChem CID139255358
Molecular FormulaC17H19F3O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name(1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
SMILESC=C(OCC(C)C)C(=O)/C(C)=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3O2/c1-11(2)10-22-13(4)16(21)12(3)9-14-5-7-15(8-6-14)17(18,19)20/h5-9,11H,4,10H2,1-3H3/b12-9+
InChIKeyYYJREGLFEICHTL-FMIVXFBMSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one (CID 139255358) is (1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one is C=C(OCC(C)C)C(=O)/C(C)=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The InChIKey is YYJREGLFEICHTL-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H19F3O2/c1-11(2)10-22-13(4)16(21)12(3)9-14-5-7-15(8-6-14)17(18,19)20/h5-9,11H,4,10H2,1-3H3/b12-9+.
What are the key properties of (1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
(1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one has a molecular weight of 312.33 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-methyl-4-(2-methylpropoxy)-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 139255358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).