4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one

C20H19F3O2 — CID 102178004

IUPAC4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one
SMILESO=C(CCc1ccccc1)COC/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3O2/c21-20(22,23)18-11-8-17(9-12-18)7-4-14-25-15-19(24)13-10-16-5-2-1-3-6-16/h1-9,11-12H,10,13-15H2/b7-4+
InChIKeyNCPJYLBUQDCUJU-QPJJXVBHSA-N
MW348.36 g/mol
LogP4.94
Rot. Bonds8

About 4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one

4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one (PubChem CID 102178004) has the molecular formula C20H19F3O2 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one.

Molecular Properties

Compound Name4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one
PubChem CID102178004
Molecular FormulaC20H19F3O2
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one
SMILESO=C(CCc1ccccc1)COC/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3O2/c21-20(22,23)18-11-8-17(9-12-18)7-4-14-25-15-19(24)13-10-16-5-2-1-3-6-16/h1-9,11-12H,10,13-15H2/b7-4+
InChIKeyNCPJYLBUQDCUJU-QPJJXVBHSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one?
The IUPAC name of 4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one (CID 102178004) is 4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one.
What is the SMILES notation for 4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one?
The canonical SMILES for 4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one is O=C(CCc1ccccc1)COC/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one?
The InChIKey is NCPJYLBUQDCUJU-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H19F3O2/c21-20(22,23)18-11-8-17(9-12-18)7-4-14-25-15-19(24)13-10-16-5-2-1-3-6-16/h1-9,11-12H,10,13-15H2/b7-4+.
What are the key properties of 4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one?
4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one has a molecular weight of 348.36 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one is sourced from PubChem (CID 102178004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).