(E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one

C25H17F3N2O — CID 176900316

IUPAC(E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2nccnc2c1)c1ccc(-c2ccc(CC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H17F3N2O/c26-25(27,28)16-18-1-5-19(6-2-18)20-7-9-21(10-8-20)24(31)12-4-17-3-11-22-23(15-17)30-14-13-29-22/h1-15H,16H2/b12-4+
InChIKeyACAUBSROONPSCD-UUILKARUSA-N
MW418.42 g/mol
LogP6.30
Rot. Bonds5

About (E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one

(E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one (PubChem CID 176900316) has the molecular formula C25H17F3N2O and a molecular weight of 418.42 g/mol. Its IUPAC name is (E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one
PubChem CID176900316
Molecular FormulaC25H17F3N2O
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC Name(E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2nccnc2c1)c1ccc(-c2ccc(CC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H17F3N2O/c26-25(27,28)16-18-1-5-19(6-2-18)20-7-9-21(10-8-20)24(31)12-4-17-3-11-22-23(15-17)30-14-13-29-22/h1-15H,16H2/b12-4+
InChIKeyACAUBSROONPSCD-UUILKARUSA-N
XLogP6.30
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-naphthalen-2-yl-3-quinoxalin-6-ylprop-2-en-1-one
CID 176900312
1-(4-hydroxy-3-methoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one
CID 71947326
4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one
CID 64567570
(E)-1-phenyl-3-quinolin-6-ylprop-2-en-1-one
CID 13382828
3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138
(E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
CID 132555327
(E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one
CID 55353447
(E)-3-(2,1,3-benzoxadiazol-5-yl)-1-phenylprop-2-en-1-one
CID 44614580
(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
CID 68507813
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
1,3-bis(3,4-diaminophenyl)prop-2-en-1-one
CID 130286820

Frequently Asked Questions

What is the IUPAC name of (E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one (CID 176900316) is (E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc2nccnc2c1)c1ccc(-c2ccc(CC(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one?
The InChIKey is ACAUBSROONPSCD-UUILKARUSA-N. The full InChI is InChI=1S/C25H17F3N2O/c26-25(27,28)16-18-1-5-19(6-2-18)20-7-9-21(10-8-20)24(31)12-4-17-3-11-22-23(15-17)30-14-13-29-22/h1-15H,16H2/b12-4+.
What are the key properties of (E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one?
(E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one has a molecular weight of 418.42 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 176900316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).