ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate

C39H67N3O11 — CID 19986119

IUPACethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate
SMILESCCCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NCCCCCCOC(OCCOC)C(=O)OCC)Oc2ccon2)no1
InChIInChI=1S/C39H67N3O11/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-30-36(42-53-33)49-31-34(52-35-24-27-51-41-35)32-50-39(44)40-25-21-18-19-22-26-47-38(37(43)46-5-2)48-29-28-45-3/h24,27,30,34,38H,4-23,25-26,28-29,31-32H2,1-3H3,(H,40,44)
InChIKeySGLILUVOOJREIS-UHFFFAOYSA-N
MW753.98 g/mol
LogP8.37
Rot. Bonds36

About ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate

ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate (PubChem CID 19986119) has the molecular formula C39H67N3O11 and a molecular weight of 753.98 g/mol. Its IUPAC name is ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate.

Molecular Properties

Compound Nameethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate
PubChem CID19986119
Molecular FormulaC39H67N3O11
Molecular Weight753.98 g/mol
Exact Mass753.48
IUPAC Nameethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate
SMILESCCCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NCCCCCCOC(OCCOC)C(=O)OCC)Oc2ccon2)no1
InChIInChI=1S/C39H67N3O11/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-30-36(42-53-33)49-31-34(52-35-24-27-51-41-35)32-50-39(44)40-25-21-18-19-22-26-47-38(37(43)46-5-2)48-29-28-45-3/h24,27,30,34,38H,4-23,25-26,28-29,31-32H2,1-3H3,(H,40,44)
InChIKeySGLILUVOOJREIS-UHFFFAOYSA-N
XLogP8.37
TPSA162.84 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.98
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate?
The IUPAC name of ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate (CID 19986119) is ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate.
What is the SMILES notation for ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate?
The canonical SMILES for ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate is CCCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NCCCCCCOC(OCCOC)C(=O)OCC)Oc2ccon2)no1.
What is the InChIKey of ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate?
The InChIKey is SGLILUVOOJREIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N3O11/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-30-36(42-53-33)49-31-34(52-35-24-27-51-41-35)32-50-39(44)40-25-21-18-19-22-26-47-38(37(43)46-5-2)48-29-28-45-3/h24,27,30,34,38H,4-23,25-26,28-29,31-32H2,1-3H3,(H,40,44).
What are the key properties of ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate?
ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate has a molecular weight of 753.98 g/mol, XLogP of 8.37, 36 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]hexoxy]-2-(2-methoxyethoxy)acetate is sourced from PubChem (CID 19986119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).