tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate

C33H52N2O3Si — CID 134923111

IUPACtert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate
SMILESCN(C)/N=C/C(CCCCCc1ccc(O[Si](C)(C)C(C)(C)C)cc1)Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H52N2O3Si/c1-32(2,3)37-31(36)29-20-16-27(17-21-29)24-28(25-34-35(7)8)15-13-11-12-14-26-18-22-30(23-19-26)38-39(9,10)33(4,5)6/h16-23,25,28H,11-15,24H2,1-10H3/b34-25+
InChIKeyXYRJRCYKQQBUDP-YQCHCMBFSA-N
MW552.88 g/mol
LogP8.54
Rot. Bonds13

About tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate

tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate (PubChem CID 134923111) has the molecular formula C33H52N2O3Si and a molecular weight of 552.88 g/mol. Its IUPAC name is tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate
PubChem CID134923111
Molecular FormulaC33H52N2O3Si
Molecular Weight552.88 g/mol
Exact Mass552.37
IUPAC Nametert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate
SMILESCN(C)/N=C/C(CCCCCc1ccc(O[Si](C)(C)C(C)(C)C)cc1)Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H52N2O3Si/c1-32(2,3)37-31(36)29-20-16-27(17-21-29)24-28(25-34-35(7)8)15-13-11-12-14-26-18-22-30(23-19-26)38-39(9,10)33(4,5)6/h16-23,25,28H,11-15,24H2,1-10H3/b34-25+
InChIKeyXYRJRCYKQQBUDP-YQCHCMBFSA-N
XLogP8.54
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.88
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate?
The IUPAC name of tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate (CID 134923111) is tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate.
What is the SMILES notation for tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate?
The canonical SMILES for tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate is CN(C)/N=C/C(CCCCCc1ccc(O[Si](C)(C)C(C)(C)C)cc1)Cc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate?
The InChIKey is XYRJRCYKQQBUDP-YQCHCMBFSA-N. The full InChI is InChI=1S/C33H52N2O3Si/c1-32(2,3)37-31(36)29-20-16-27(17-21-29)24-28(25-34-35(7)8)15-13-11-12-14-26-18-22-30(23-19-26)38-39(9,10)33(4,5)6/h16-23,25,28H,11-15,24H2,1-10H3/b34-25+.
What are the key properties of tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate?
tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate has a molecular weight of 552.88 g/mol, XLogP of 8.54, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(E)-(dimethylhydrazinylidene)methyl]heptyl]benzoate is sourced from PubChem (CID 134923111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).