3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate

C21H23Cl2N3O3 — CID 166881922

IUPAC3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate
SMILESCOCCCOC(=O)c1cnn2c(-c3cc(Cl)cc(Cl)c3)c(C)nc2c1C(C)C
InChIInChI=1S/C21H23Cl2N3O3/c1-12(2)18-17(21(27)29-7-5-6-28-4)11-24-26-19(13(3)25-20(18)26)14-8-15(22)10-16(23)9-14/h8-12H,5-7H2,1-4H3
InChIKeyHQCSMXWDEXWSCP-UHFFFAOYSA-N
MW436.34 g/mol
LogP5.33
Rot. Bonds7

About 3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate

3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate (PubChem CID 166881922) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is 3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate.

Molecular Properties

Compound Name3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate
PubChem CID166881922
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate
SMILESCOCCCOC(=O)c1cnn2c(-c3cc(Cl)cc(Cl)c3)c(C)nc2c1C(C)C
InChIInChI=1S/C21H23Cl2N3O3/c1-12(2)18-17(21(27)29-7-5-6-28-4)11-24-26-19(13(3)25-20(18)26)14-8-15(22)10-16(23)9-14/h8-12H,5-7H2,1-4H3
InChIKeyHQCSMXWDEXWSCP-UHFFFAOYSA-N
XLogP5.33
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate?
The IUPAC name of 3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate (CID 166881922) is 3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate.
What is the SMILES notation for 3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate?
The canonical SMILES for 3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate is COCCCOC(=O)c1cnn2c(-c3cc(Cl)cc(Cl)c3)c(C)nc2c1C(C)C.
What is the InChIKey of 3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate?
The InChIKey is HQCSMXWDEXWSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-12(2)18-17(21(27)29-7-5-6-28-4)11-24-26-19(13(3)25-20(18)26)14-8-15(22)10-16(23)9-14/h8-12H,5-7H2,1-4H3.
What are the key properties of 3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate?
3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate has a molecular weight of 436.34 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 3-(3,5-dichlorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate is sourced from PubChem (CID 166881922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).