(E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one

C25H31F3O2Si — CID 154715953

IUPAC(E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one
SMILESC/C=C(\C)[C@](CC(C)C)(O[Si](C)(C)c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H31F3O2Si/c1-7-19(4)24(17-18(2)3,30-31(5,6)22-11-9-8-10-12-22)23(29)20-13-15-21(16-14-20)25(26,27)28/h7-16,18H,17H2,1-6H3/b19-7+/t24-/m0/s1
InChIKeyGTEOAPYWMVOJPT-BALZSCOOSA-N
MW448.60 g/mol
LogP6.77
Rot. Bonds8

About (E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one

(E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one (PubChem CID 154715953) has the molecular formula C25H31F3O2Si and a molecular weight of 448.60 g/mol. Its IUPAC name is (E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one.

Molecular Properties

Compound Name(E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one
PubChem CID154715953
Molecular FormulaC25H31F3O2Si
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name(E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one
SMILESC/C=C(\C)[C@](CC(C)C)(O[Si](C)(C)c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H31F3O2Si/c1-7-19(4)24(17-18(2)3,30-31(5,6)22-11-9-8-10-12-22)23(29)20-13-15-21(16-14-20)25(26,27)28/h7-16,18H,17H2,1-6H3/b19-7+/t24-/m0/s1
InChIKeyGTEOAPYWMVOJPT-BALZSCOOSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one?
The IUPAC name of (E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one (CID 154715953) is (E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one.
What is the SMILES notation for (E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one?
The canonical SMILES for (E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one is C/C=C(\C)[C@](CC(C)C)(O[Si](C)(C)c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one?
The InChIKey is GTEOAPYWMVOJPT-BALZSCOOSA-N. The full InChI is InChI=1S/C25H31F3O2Si/c1-7-19(4)24(17-18(2)3,30-31(5,6)22-11-9-8-10-12-22)23(29)20-13-15-21(16-14-20)25(26,27)28/h7-16,18H,17H2,1-6H3/b19-7+/t24-/m0/s1.
What are the key properties of (E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one?
(E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one has a molecular weight of 448.60 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[dimethyl(phenyl)silyl]oxy-3-methyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-one is sourced from PubChem (CID 154715953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).