2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

C34H36F5N5O8 — CID 123222044

IUPAC2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
SMILESCCCOc1ccc(-c2cc(C(C(=O)OCCOCCOCCOCCO)n3cnc4c3C=CN(c3cccc(F)c3F)N4)on2)c(C(F)(F)F)c1
InChIInChI=1S/C34H36F5N5O8/c1-2-11-50-22-6-7-23(24(19-22)34(37,38)39)26-20-29(52-42-26)31(33(46)51-18-17-49-16-15-48-14-13-47-12-10-45)43-21-40-32-28(43)8-9-44(41-32)27-5-3-4-25(35)30(27)36/h3-9,19-21,31,41,45H,2,10-18H2,1H3
InChIKeyGOSCCQCJGDDUPZ-UHFFFAOYSA-N
MW737.68 g/mol
LogP5.62
Rot. Bonds19

About 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (PubChem CID 123222044) has the molecular formula C34H36F5N5O8 and a molecular weight of 737.68 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
PubChem CID123222044
Molecular FormulaC34H36F5N5O8
Molecular Weight737.68 g/mol
Exact Mass737.25
IUPAC Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
SMILESCCCOc1ccc(-c2cc(C(C(=O)OCCOCCOCCOCCO)n3cnc4c3C=CN(c3cccc(F)c3F)N4)on2)c(C(F)(F)F)c1
InChIInChI=1S/C34H36F5N5O8/c1-2-11-50-22-6-7-23(24(19-22)34(37,38)39)26-20-29(52-42-26)31(33(46)51-18-17-49-16-15-48-14-13-47-12-10-45)43-21-40-32-28(43)8-9-44(41-32)27-5-3-4-25(35)30(27)36/h3-9,19-21,31,41,45H,2,10-18H2,1H3
InChIKeyGOSCCQCJGDDUPZ-UHFFFAOYSA-N
XLogP5.62
TPSA142.57 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.68
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (CID 123222044) is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The canonical SMILES for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is CCCOc1ccc(-c2cc(C(C(=O)OCCOCCOCCOCCO)n3cnc4c3C=CN(c3cccc(F)c3F)N4)on2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The InChIKey is GOSCCQCJGDDUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F5N5O8/c1-2-11-50-22-6-7-23(24(19-22)34(37,38)39)26-20-29(52-42-26)31(33(46)51-18-17-49-16-15-48-14-13-47-12-10-45)43-21-40-32-28(43)8-9-44(41-32)27-5-3-4-25(35)30(27)36/h3-9,19-21,31,41,45H,2,10-18H2,1H3.
What are the key properties of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate has a molecular weight of 737.68 g/mol, XLogP of 5.62, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 123222044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).