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

C39H54N2O8 — CID 170976126

IUPACethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate
SMILESCCOC(=O)COCCN1CCN(CCOCCOC2CCC3(CC2)OC(=O)C(c2c(C)cc(C)cc2C)=C3OCc2ccccc2)CC1
InChIInChI=1S/C39H54N2O8/c1-5-46-34(42)28-45-22-20-41-17-15-40(16-18-41)19-21-44-23-24-47-33-11-13-39(14-12-33)37(48-27-32-9-7-6-8-10-32)36(38(43)49-39)35-30(3)25-29(2)26-31(35)4/h6-10,25-26,33H,5,11-24,27-28H2,1-4H3
InChIKeyFQIVRYCIBJSQOG-UHFFFAOYSA-N
MW678.87 g/mol
LogP5.01
Rot. Bonds17

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

ethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate (PubChem CID 170976126) has the molecular formula C39H54N2O8 and a molecular weight of 678.87 g/mol. Its IUPAC name is ethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate
PubChem CID170976126
Molecular FormulaC39H54N2O8
Molecular Weight678.87 g/mol
Exact Mass678.39
IUPAC Nameethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate
SMILESCCOC(=O)COCCN1CCN(CCOCCOC2CCC3(CC2)OC(=O)C(c2c(C)cc(C)cc2C)=C3OCc2ccccc2)CC1
InChIInChI=1S/C39H54N2O8/c1-5-46-34(42)28-45-22-20-41-17-15-40(16-18-41)19-21-44-23-24-47-33-11-13-39(14-12-33)37(48-27-32-9-7-6-8-10-32)36(38(43)49-39)35-30(3)25-29(2)26-31(35)4/h6-10,25-26,33H,5,11-24,27-28H2,1-4H3
InChIKeyFQIVRYCIBJSQOG-UHFFFAOYSA-N
XLogP5.01
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate?
The IUPAC name of ethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate (CID 170976126) is ethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate is CCOC(=O)COCCN1CCN(CCOCCOC2CCC3(CC2)OC(=O)C(c2c(C)cc(C)cc2C)=C3OCc2ccccc2)CC1.
What is the InChIKey of ethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate?
The InChIKey is FQIVRYCIBJSQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N2O8/c1-5-46-34(42)28-45-22-20-41-17-15-40(16-18-41)19-21-44-23-24-47-33-11-13-39(14-12-33)37(48-27-32-9-7-6-8-10-32)36(38(43)49-39)35-30(3)25-29(2)26-31(35)4/h6-10,25-26,33H,5,11-24,27-28H2,1-4H3.
What are the key properties of ethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate?
ethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate has a molecular weight of 678.87 g/mol, XLogP of 5.01, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]acetate is sourced from PubChem (CID 170976126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).