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

C30H27F5N5O6+ — CID 86575834

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

2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (PubChem CID 86575834) has the molecular formula C30H27F5N5O6+ and a molecular weight of 648.56 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

Molecular Properties

• Compound Name: 2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
• PubChem CID: 86575834
• Molecular Formula: C30H27F5N5O6+
• Molecular Weight: 648.56 g/mol
• Exact Mass: 648.19
• IUPAC Name: 2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
• SMILES: CCCOc1ccc(-c2cc(C(C(=O)OCCOCCO)[n+]3cc4[nH]c(-c5cccc(F)c5F)nc4cn3)on2)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H26F5N5O6/c1-2-9-44-17-6-7-18(20(13-17)30(33,34)35)22-14-25(46-39-22)27(29(42)45-12-11-43-10-8-41)40-16-24-23(15-36-40)37-28(38-24)19-4-3-5-21(31)26(19)32/h3-7,13-16,27,41H,2,8-12H2,1H3/p+1
• InChIKey: BWTYSDDDRNNKFV-UHFFFAOYSA-O
• XLogP: 4.79
• TPSA: 136.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.56
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

The IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (CID 86575834) is 2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is CCCOc1ccc(-c2cc(C(C(=O)OCCOCCO)[n+]3cc4[nH]c(-c5cccc(F)c5F)nc4cn3)on2)c(C(F)(F)F)c1.

What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

The InChIKey is BWTYSDDDRNNKFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H26F5N5O6/c1-2-9-44-17-6-7-18(20(13-17)30(33,34)35)22-14-25(46-39-22)27(29(42)45-12-11-43-10-8-41)40-16-24-23(15-36-40)37-28(38-24)19-4-3-5-21(31)26(19)32/h3-7,13-16,27,41H,2,8-12H2,1H3/p+1.

What are the key properties of 2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?

2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate has a molecular weight of 648.56 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 86575834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).