tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate

C41H58N2O8 — CID 170976135

IUPACtert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate
SMILESCc1cc(C)c(C2=C(OCc3ccccc3)C3(CCC(OCCN4CCN(CCOCCOCC(=O)OC(C)(C)C)CC4)CC3)OC2=O)c(C)c1
InChIInChI=1S/C41H58N2O8/c1-30-26-31(2)36(32(3)27-30)37-38(49-28-33-10-8-7-9-11-33)41(51-39(37)45)14-12-34(13-15-41)48-23-21-43-18-16-42(17-19-43)20-22-46-24-25-47-29-35(44)50-40(4,5)6/h7-11,26-27,34H,12-25,28-29H2,1-6H3
InChIKeyXEBIBLIHZKLECX-UHFFFAOYSA-N
MW706.92 g/mol
LogP5.79
Rot. Bonds16

About tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate (PubChem CID 170976135) has the molecular formula C41H58N2O8 and a molecular weight of 706.92 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate
PubChem CID170976135
Molecular FormulaC41H58N2O8
Molecular Weight706.92 g/mol
Exact Mass706.42
IUPAC Nametert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate
SMILESCc1cc(C)c(C2=C(OCc3ccccc3)C3(CCC(OCCN4CCN(CCOCCOCC(=O)OC(C)(C)C)CC4)CC3)OC2=O)c(C)c1
InChIInChI=1S/C41H58N2O8/c1-30-26-31(2)36(32(3)27-30)37-38(49-28-33-10-8-7-9-11-33)41(51-39(37)45)14-12-34(13-15-41)48-23-21-43-18-16-42(17-19-43)20-22-46-24-25-47-29-35(44)50-40(4,5)6/h7-11,26-27,34H,12-25,28-29H2,1-6H3
InChIKeyXEBIBLIHZKLECX-UHFFFAOYSA-N
XLogP5.79
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.92
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate (CID 170976135) is tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate is Cc1cc(C)c(C2=C(OCc3ccccc3)C3(CCC(OCCN4CCN(CCOCCOCC(=O)OC(C)(C)C)CC4)CC3)OC2=O)c(C)c1.
What is the InChIKey of tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate?
The InChIKey is XEBIBLIHZKLECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N2O8/c1-30-26-31(2)36(32(3)27-30)37-38(49-28-33-10-8-7-9-11-33)41(51-39(37)45)14-12-34(13-15-41)48-23-21-43-18-16-42(17-19-43)20-22-46-24-25-47-29-35(44)50-40(4,5)6/h7-11,26-27,34H,12-25,28-29H2,1-6H3.
What are the key properties of tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate has a molecular weight of 706.92 g/mol, XLogP of 5.79, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[4-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate is sourced from PubChem (CID 170976135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).