(E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one

C17H21F3O3 — CID 11771860

IUPAC(E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
SMILESCC(C)(C)OC(CC(=O)/C=C/c1ccccc1)OCC(F)(F)F
InChIInChI=1S/C17H21F3O3/c1-16(2,3)23-15(22-12-17(18,19)20)11-14(21)10-9-13-7-5-4-6-8-13/h4-10,15H,11-12H2,1-3H3/b10-9+
InChIKeyXYJBZKPESGDXBL-MDZDMXLPSA-N
MW330.35 g/mol
LogP4.38
Rot. Bonds7

About (E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one

(E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one (PubChem CID 11771860) has the molecular formula C17H21F3O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is (E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
PubChem CID11771860
Molecular FormulaC17H21F3O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name(E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
SMILESCC(C)(C)OC(CC(=O)/C=C/c1ccccc1)OCC(F)(F)F
InChIInChI=1S/C17H21F3O3/c1-16(2,3)23-15(22-12-17(18,19)20)11-14(21)10-9-13-7-5-4-6-8-13/h4-10,15H,11-12H2,1-3H3/b10-9+
InChIKeyXYJBZKPESGDXBL-MDZDMXLPSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The IUPAC name of (E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one (CID 11771860) is (E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one.
What is the SMILES notation for (E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The canonical SMILES for (E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one is CC(C)(C)OC(CC(=O)/C=C/c1ccccc1)OCC(F)(F)F.
What is the InChIKey of (E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The InChIKey is XYJBZKPESGDXBL-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H21F3O3/c1-16(2,3)23-15(22-12-17(18,19)20)11-14(21)10-9-13-7-5-4-6-8-13/h4-10,15H,11-12H2,1-3H3/b10-9+.
What are the key properties of (E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
(E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one has a molecular weight of 330.35 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one is sourced from PubChem (CID 11771860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).