2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate

C34H30F7N5O6 — CID 50996990

IUPAC2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESO=C(OCCOCCOCCOCCO)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C34H30F7N5O6/c35-25-4-2-1-3-23(25)31-42-27-9-10-46(20-29(27)43-31)30(32(48)52-18-17-51-16-15-50-14-13-49-12-11-47)28-8-7-26(44-45-28)22-6-5-21(33(36,37)38)19-24(22)34(39,40)41/h1-10,19-20,30,47H,11-18H2
InChIKeyZSXJFNMYJJKBLX-UHFFFAOYSA-N
MW737.63 g/mol
LogP5.86
Rot. Bonds16

About 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (PubChem CID 50996990) has the molecular formula C34H30F7N5O6 and a molecular weight of 737.63 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
PubChem CID50996990
Molecular FormulaC34H30F7N5O6
Molecular Weight737.63 g/mol
Exact Mass737.21
IUPAC Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESO=C(OCCOCCOCCOCCO)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C34H30F7N5O6/c35-25-4-2-1-3-23(25)31-42-27-9-10-46(20-29(27)43-31)30(32(48)52-18-17-51-16-15-50-14-13-49-12-11-47)28-8-7-26(44-45-28)22-6-5-21(33(36,37)38)19-24(22)34(39,40)41/h1-10,19-20,30,47H,11-18H2
InChIKeyZSXJFNMYJJKBLX-UHFFFAOYSA-N
XLogP5.86
TPSA130.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-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-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
The IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (CID 50996990) is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate.
What is the SMILES notation for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
The canonical SMILES for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is O=C(OCCOCCOCCOCCO)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1.
What is the InChIKey of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
The InChIKey is ZSXJFNMYJJKBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F7N5O6/c35-25-4-2-1-3-23(25)31-42-27-9-10-46(20-29(27)43-31)30(32(48)52-18-17-51-16-15-50-14-13-49-12-11-47)28-8-7-26(44-45-28)22-6-5-21(33(36,37)38)19-24(22)34(39,40)41/h1-10,19-20,30,47H,11-18H2.
What are the key properties of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate has a molecular weight of 737.63 g/mol, XLogP of 5.86, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is sourced from PubChem (CID 50996990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).