tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate

C34H40N2O3Si — CID 166524907

IUPACtert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2ccccc2nc1/C=C/CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H40N2O3Si/c1-33(2,3)39-32(37)31-30(35-28-22-15-16-23-29(28)36-31)24-14-9-17-25-38-40(34(4,5)6,26-18-10-7-11-19-26)27-20-12-8-13-21-27/h7-8,10-16,18-24H,9,17,25H2,1-6H3/b24-14+
InChIKeyVFMPYFCUBMETFR-ZVHZXABRSA-N
MW552.79 g/mol
LogP6.96
Rot. Bonds9

About tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate

tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate (PubChem CID 166524907) has the molecular formula C34H40N2O3Si and a molecular weight of 552.79 g/mol. Its IUPAC name is tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate
PubChem CID166524907
Molecular FormulaC34H40N2O3Si
Molecular Weight552.79 g/mol
Exact Mass552.28
IUPAC Nametert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2ccccc2nc1/C=C/CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H40N2O3Si/c1-33(2,3)39-32(37)31-30(35-28-22-15-16-23-29(28)36-31)24-14-9-17-25-38-40(34(4,5)6,26-18-10-7-11-19-26)27-20-12-8-13-21-27/h7-8,10-16,18-24H,9,17,25H2,1-6H3/b24-14+
InChIKeyVFMPYFCUBMETFR-ZVHZXABRSA-N
XLogP6.96
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 56.96
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'}

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Related Compounds

ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
CID 169097971
(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one
CID 102464729
tert-butyl-(6-chlorohex-4-enoxy)-diphenylsilane
CID 71404440
tert-butyl-[(E)-heptadec-4-enoxy]-diphenylsilane
CID 11123858
(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-en-1-ol
CID 90098390
tert-butyl-[(E)-dec-5-enoxy]-diphenylsilane
CID 11188599
(E,4S)-9-[tert-butyl(diphenyl)silyl]oxynon-5-en-1-yn-4-ol
CID 11303939
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
tert-butyl-heptatriaconta-23,26-dienoxy-diphenylsilane
CID 69009078
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropoxy]propoxy]propanal
CID 171538124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate (CID 166524907) is tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate is CC(C)(C)OC(=O)c1nc2ccccc2nc1/C=C/CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate?
The InChIKey is VFMPYFCUBMETFR-ZVHZXABRSA-N. The full InChI is InChI=1S/C34H40N2O3Si/c1-33(2,3)39-32(37)31-30(35-28-22-15-16-23-29(28)36-31)24-14-9-17-25-38-40(34(4,5)6,26-18-10-7-11-19-26)27-20-12-8-13-21-27/h7-8,10-16,18-24H,9,17,25H2,1-6H3/b24-14+.
What are the key properties of tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate?
tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate has a molecular weight of 552.79 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]quinoxaline-2-carboxylate is sourced from PubChem (CID 166524907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).