5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate

C23H19F3N2O6 — CID 155595161

IUPAC5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCc2ccccc2)c(=O)n(-c2ccccc2OCC(F)(F)F)n1
InChIInChI=1S/C23H19F3N2O6/c1-2-32-22(31)17-12-16(21(30)33-13-15-8-4-3-5-9-15)20(29)28(27-17)18-10-6-7-11-19(18)34-14-23(24,25)26/h3-12H,2,13-14H2,1H3
InChIKeyFRVLVORWTUNEEW-UHFFFAOYSA-N
MW476.41 g/mol
LogP3.71
Rot. Bonds8

About 5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate

5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate (PubChem CID 155595161) has the molecular formula C23H19F3N2O6 and a molecular weight of 476.41 g/mol. Its IUPAC name is 5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate
PubChem CID155595161
Molecular FormulaC23H19F3N2O6
Molecular Weight476.41 g/mol
Exact Mass476.12
IUPAC Name5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCc2ccccc2)c(=O)n(-c2ccccc2OCC(F)(F)F)n1
InChIInChI=1S/C23H19F3N2O6/c1-2-32-22(31)17-12-16(21(30)33-13-15-8-4-3-5-9-15)20(29)28(27-17)18-10-6-7-11-19(18)34-14-23(24,25)26/h3-12H,2,13-14H2,1H3
InChIKeyFRVLVORWTUNEEW-UHFFFAOYSA-N
XLogP3.71
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate (CID 155595161) is 5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate is CCOC(=O)c1cc(C(=O)OCc2ccccc2)c(=O)n(-c2ccccc2OCC(F)(F)F)n1.
What is the InChIKey of 5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate?
The InChIKey is FRVLVORWTUNEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O6/c1-2-32-22(31)17-12-16(21(30)33-13-15-8-4-3-5-9-15)20(29)28(27-17)18-10-6-7-11-19(18)34-14-23(24,25)26/h3-12H,2,13-14H2,1H3.
What are the key properties of 5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate?
5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate has a molecular weight of 476.41 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-ethyl 6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-3,5-dicarboxylate is sourced from PubChem (CID 155595161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).