[(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate

C34H35ClO3Si — CID 11353431

IUPAC[(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate
SMILESCC(C)(C)[Si](OCc1ccccc1C(=O)O/C(Cl)=C/CCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H35ClO3Si/c1-34(2,3)39(29-20-9-5-10-21-29,30-22-11-6-12-23-30)37-26-28-19-13-14-24-31(28)33(36)38-32(35)25-15-18-27-16-7-4-8-17-27/h4-14,16-17,19-25H,15,18,26H2,1-3H3/b32-25+
InChIKeySYVQKPQMNBWKGH-WGPBWIAQSA-N
MW555.19 g/mol
LogP7.63
Rot. Bonds10

About [(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate

[(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate (PubChem CID 11353431) has the molecular formula C34H35ClO3Si and a molecular weight of 555.19 g/mol. Its IUPAC name is [(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate.

Molecular Properties

Compound Name[(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate
PubChem CID11353431
Molecular FormulaC34H35ClO3Si
Molecular Weight555.19 g/mol
Exact Mass554.20
IUPAC Name[(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate
SMILESCC(C)(C)[Si](OCc1ccccc1C(=O)O/C(Cl)=C/CCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H35ClO3Si/c1-34(2,3)39(29-20-9-5-10-21-29,30-22-11-6-12-23-30)37-26-28-19-13-14-24-31(28)33(36)38-32(35)25-15-18-27-16-7-4-8-17-27/h4-14,16-17,19-25H,15,18,26H2,1-3H3/b32-25+
InChIKeySYVQKPQMNBWKGH-WGPBWIAQSA-N
XLogP7.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.19
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[tert-butyl(diphenyl)silyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate
CID 11169578
1-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropan-2-one
CID 91136770
[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-phenylmethanol
CID 102217007
(3S)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-ol
CID 11546522
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1H-pyridin-2-one
CID 59410156
tert-butyl-(2-chloroprop-2-enoxy)-diphenylsilane
CID 138969032
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11296899
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1H-benzimidazole-4-carboxylic acid
CID 70132244
tert-butyl-[(4-tert-butylphenyl)methoxy]-diphenylsilane
CID 135028969
benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate
CID 142527042
N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(3-hydroxypropyl)benzamide
CID 10768218

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate?
The IUPAC name of [(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate (CID 11353431) is [(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate.
What is the SMILES notation for [(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate?
The canonical SMILES for [(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate is CC(C)(C)[Si](OCc1ccccc1C(=O)O/C(Cl)=C/CCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate?
The InChIKey is SYVQKPQMNBWKGH-WGPBWIAQSA-N. The full InChI is InChI=1S/C34H35ClO3Si/c1-34(2,3)39(29-20-9-5-10-21-29,30-22-11-6-12-23-30)37-26-28-19-13-14-24-31(28)33(36)38-32(35)25-15-18-27-16-7-4-8-17-27/h4-14,16-17,19-25H,15,18,26H2,1-3H3/b32-25+.
What are the key properties of [(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate?
[(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate has a molecular weight of 555.19 g/mol, XLogP of 7.63, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-chloro-4-phenylbut-1-enyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate is sourced from PubChem (CID 11353431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).