2-[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]ethoxy]acetic acid

C39H54N2O9 — CID 170976130

IUPAC2-[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]ethoxy]acetic acid
SMILESCc1cc(C)c(C2=C(OCc3ccccc3)C3(CCC(OCCOCCN4CCN(CCOCCOCC(=O)O)CC4)CC3)OC2=O)c(C)c1
InChIInChI=1S/C39H54N2O9/c1-29-25-30(2)35(31(3)26-29)36-37(49-27-32-7-5-4-6-8-32)39(50-38(36)44)11-9-33(10-12-39)48-24-23-46-20-18-41-15-13-40(14-16-41)17-19-45-21-22-47-28-34(42)43/h4-8,25-26,33H,9-24,27-28H2,1-3H3,(H,42,43)
InChIKeyNZWPPWBDMSGYNT-UHFFFAOYSA-N
MW694.87 g/mol
LogP4.55
Rot. Bonds19

About 2-[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]ethoxy]acetic acid

2-[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]ethoxy]acetic acid (PubChem CID 170976130) has the molecular formula C39H54N2O9 and a molecular weight of 694.87 g/mol. Its IUPAC name is 2-[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]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[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]ethoxy]acetic acid
PubChem CID170976130
Molecular FormulaC39H54N2O9
Molecular Weight694.87 g/mol
Exact Mass694.38
IUPAC Name2-[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]ethoxy]acetic acid
SMILESCc1cc(C)c(C2=C(OCc3ccccc3)C3(CCC(OCCOCCN4CCN(CCOCCOCC(=O)O)CC4)CC3)OC2=O)c(C)c1
InChIInChI=1S/C39H54N2O9/c1-29-25-30(2)35(31(3)26-29)36-37(49-27-32-7-5-4-6-8-32)39(50-38(36)44)11-9-33(10-12-39)48-24-23-46-20-18-41-15-13-40(14-16-41)17-19-45-21-22-47-28-34(42)43/h4-8,25-26,33H,9-24,27-28H2,1-3H3,(H,42,43)
InChIKeyNZWPPWBDMSGYNT-UHFFFAOYSA-N
XLogP4.55
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.87
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[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]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]ethoxy]acetic acid?
The IUPAC name of 2-[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]ethoxy]acetic acid (CID 170976130) is 2-[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]ethoxy]acetic acid.
What is the SMILES notation for 2-[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]ethoxy]acetic acid?
The canonical SMILES for 2-[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]ethoxy]acetic acid is Cc1cc(C)c(C2=C(OCc3ccccc3)C3(CCC(OCCOCCN4CCN(CCOCCOCC(=O)O)CC4)CC3)OC2=O)c(C)c1.
What is the InChIKey of 2-[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]ethoxy]acetic acid?
The InChIKey is NZWPPWBDMSGYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N2O9/c1-29-25-30(2)35(31(3)26-29)36-37(49-27-32-7-5-4-6-8-32)39(50-38(36)44)11-9-33(10-12-39)48-24-23-46-20-18-41-15-13-40(14-16-41)17-19-45-21-22-47-28-34(42)43/h4-8,25-26,33H,9-24,27-28H2,1-3H3,(H,42,43).
What are the key properties of 2-[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]ethoxy]acetic acid?
2-[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]ethoxy]acetic acid has a molecular weight of 694.87 g/mol, XLogP of 4.55, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]ethoxy]acetic acid is sourced from PubChem (CID 170976130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).