tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane

C18H27Cl3OSi — CID 10916217

IUPACtert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane
SMILESCCc1ccc(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H27Cl3OSi/c1-7-14-8-10-15(11-9-14)12-13-16(18(19,20)21)22-23(5,6)17(2,3)4/h8-13,16H,7H2,1-6H3/b13-12+/t16-/m0/s1
InChIKeyVLCAHMMVQMYLQZ-DBTPVHCXSA-N
MW393.86 g/mol
LogP7.02
Rot. Bonds5

About tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane

tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane (PubChem CID 10916217) has the molecular formula C18H27Cl3OSi and a molecular weight of 393.86 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane
PubChem CID10916217
Molecular FormulaC18H27Cl3OSi
Molecular Weight393.86 g/mol
Exact Mass392.09
IUPAC Nametert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane
SMILESCCc1ccc(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H27Cl3OSi/c1-7-14-8-10-15(11-9-14)12-13-16(18(19,20)21)22-23(5,6)17(2,3)4/h8-13,16H,7H2,1-6H3/b13-12+/t16-/m0/s1
InChIKeyVLCAHMMVQMYLQZ-DBTPVHCXSA-N
XLogP7.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.86
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(E,2S)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]oxysilane
CID 10980030
(1E,3S,4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexa-1,5-dien-3-ol
CID 102328317
(E)-5-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-4,4-dimethyl-1-phenylpent-1-en-3-ol
CID 14894503
(E)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbut-3-en-2-ol
CID 11587217
(E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-diphenylpent-4-en-1-ol
CID 11545158
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-ol
CID 101421938
tert-butyl-[(Z,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylhex-5-enoxy]-dimethylsilane
CID 177383661
1-ethyl-4-[3-(4-ethylphenyl)but-1-enyl]benzene
CID 139679614
bis[4-[2-(4-ethylphenyl)ethenyl]phenyl]-dimethylsilane
CID 72543241
tert-butyl-[(E)-2,3-dibromo-5-phenylpent-4-enoxy]-dimethylsilane
CID 169094383
1-ethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]benzene
CID 140835221
tert-butyl-dimethyl-[(2R)-1-phenylpropan-2-yl]oxysilane
CID 59920354

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane (CID 10916217) is tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane is CCc1ccc(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane?
The InChIKey is VLCAHMMVQMYLQZ-DBTPVHCXSA-N. The full InChI is InChI=1S/C18H27Cl3OSi/c1-7-14-8-10-15(11-9-14)12-13-16(18(19,20)21)22-23(5,6)17(2,3)4/h8-13,16H,7H2,1-6H3/b13-12+/t16-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane?
tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane has a molecular weight of 393.86 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(E,2S)-1,1,1-trichloro-4-(4-ethylphenyl)but-3-en-2-yl]oxysilane is sourced from PubChem (CID 10916217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).