ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate

C35H59N3O9 — CID 19986048

IUPACethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate
SMILESCCCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NC(CCCCCO)C(=O)OCC)Oc2ccon2)no1
InChIInChI=1S/C35H59N3O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-29-26-33(38-47-29)43-27-30(46-32-23-25-45-37-32)28-44-35(41)36-31(34(40)42-4-2)22-19-17-20-24-39/h23,25-26,30-31,39H,3-22,24,27-28H2,1-2H3,(H,36,41)
InChIKeyFDCHDAKJVLFSPY-UHFFFAOYSA-N
MW665.87 g/mol
LogP7.72
Rot. Bonds30

About ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate

ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate (PubChem CID 19986048) has the molecular formula C35H59N3O9 and a molecular weight of 665.87 g/mol. Its IUPAC name is ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate
PubChem CID19986048
Molecular FormulaC35H59N3O9
Molecular Weight665.87 g/mol
Exact Mass665.43
IUPAC Nameethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate
SMILESCCCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NC(CCCCCO)C(=O)OCC)Oc2ccon2)no1
InChIInChI=1S/C35H59N3O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-29-26-33(38-47-29)43-27-30(46-32-23-25-45-37-32)28-44-35(41)36-31(34(40)42-4-2)22-19-17-20-24-39/h23,25-26,30-31,39H,3-22,24,27-28H2,1-2H3,(H,36,41)
InChIKeyFDCHDAKJVLFSPY-UHFFFAOYSA-N
XLogP7.72
TPSA155.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.87
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate?
The IUPAC name of ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate (CID 19986048) is ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate.
What is the SMILES notation for ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate?
The canonical SMILES for ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate is CCCCCCCCCCCCCCCCc1cc(OCC(COC(=O)NC(CCCCCO)C(=O)OCC)Oc2ccon2)no1.
What is the InChIKey of ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate?
The InChIKey is FDCHDAKJVLFSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59N3O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-29-26-33(38-47-29)43-27-30(46-32-23-25-45-37-32)28-44-35(41)36-31(34(40)42-4-2)22-19-17-20-24-39/h23,25-26,30-31,39H,3-22,24,27-28H2,1-2H3,(H,36,41).
What are the key properties of ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate?
ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate has a molecular weight of 665.87 g/mol, XLogP of 7.72, 30 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propoxy]carbonylamino]-7-hydroxyheptanoate is sourced from PubChem (CID 19986048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).